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properties</title> <meta name="description" content="Search results for: electronic properties"> <meta name="keywords" content="electronic properties"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block 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action="https://publications.waset.org/abstracts/search"> <div id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="electronic properties"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 10357</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: electronic properties</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10357</span> Electronic and Optical Properties of Li₂S Antifluorite Material</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Brahim%20Bahloul">Brahim Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=Khatir%20Babesse"> Khatir Babesse</a>, <a href="https://publications.waset.org/abstracts/search?q=Azzedine%20Dkhira"> Azzedine Dkhira</a>, <a href="https://publications.waset.org/abstracts/search?q=Yacine%20Bahloul"> Yacine Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=Dalila%20Hammoutene"> Dalila Hammoutene</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title="Ab initio calculations">Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=antifluorite" title=" antifluorite"> antifluorite</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a> </p> <a href="https://publications.waset.org/abstracts/92204/electronic-and-optical-properties-of-li2s-antifluorite-material" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/92204.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">290</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10356</span> Theoretical Investigation of Structural and Electronic Properties of AlBi</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Louhibi-Fasla">S. Louhibi-Fasla</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Achour"> H. Achour</a>, <a href="https://publications.waset.org/abstracts/search?q=B.%20Amrani"> B. Amrani </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The purpose of this work is to provide some additional information to the existing data on the physical properties of AlBi with state-of-the-art first-principles method of the full potential linear augmented plane wave (FPLAPW). Additionally to the structural properties, the electronic properties have also been investigated. The dependence of the volume, the bulk modulus, the variation of the thermal expansion α, as well as the Debye temperature are successfully obtained in the whole range from 0 to 30 GPa and temperature range from 0 to 1200 K. The latter are the basis of solid-state science and industrial applications and their study is of importance to extend our knowledge on their specific behaviour when undergoing severe constraints of high pressure and high temperature environments. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=AlBi" title="AlBi">AlBi</a>, <a href="https://publications.waset.org/abstracts/search?q=FP-LAPW" title=" FP-LAPW"> FP-LAPW</a>, <a href="https://publications.waset.org/abstracts/search?q=structural%20properties" title="structural properties">structural properties</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a> </p> <a href="https://publications.waset.org/abstracts/19266/theoretical-investigation-of-structural-and-electronic-properties-of-albi" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/19266.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">380</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10355</span> Effect of Spatially Correlated Disorder on Electronic Transport Properties of Aperiodic Superlattices (GaAs/AlxGa1-xAs)</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=F.%20Bendahma">F. Bendahma</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Bentata"> S. Bentata</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Cherid"> S. Cherid</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Zitouni"> A. Zitouni</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Terkhi"> S. Terkhi</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Lantri"> T. Lantri</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Sefir"> Y. Sefir</a>, <a href="https://publications.waset.org/abstracts/search?q=Z.%20F.%20Meghoufel"> Z. F. Meghoufel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We examine the electronic transport properties in Al<sub>x</sub>Ga<sub>1-x</sub>As/GaAs superlattices. Using the transfer-matrix technique and the exact Airy function formalism, we investigate theoretically the effect of structural parameters on the electronic energy spectra of trimer thickness barrier (TTB). Our numerical calculations showed that the localization length of the states becomes more extended when the disorder is correlated (trimer case). We have also found that the resonant tunneling time (RTT) is of the order of several femtoseconds. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electronic%20transport%20properties" title="electronic transport properties">electronic transport properties</a>, <a href="https://publications.waset.org/abstracts/search?q=structural%20parameters" title=" structural parameters"> structural parameters</a>, <a href="https://publications.waset.org/abstracts/search?q=superlattices" title=" superlattices"> superlattices</a>, <a href="https://publications.waset.org/abstracts/search?q=transfer-matrix%20technique" title=" transfer-matrix technique"> transfer-matrix technique</a> </p> <a href="https://publications.waset.org/abstracts/53880/effect-of-spatially-correlated-disorder-on-electronic-transport-properties-of-aperiodic-superlattices-gaasalxga1-xas" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/53880.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">285</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10354</span> Theoretical Investigation on Electronic and Magnetic Properties of Cubic PrMnO3 Perovskite </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=B.%20Bouadjemi">B. Bouadjemi</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Bentata"> S. Bentata</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Abbad"> A. Abbad</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Lantri"> T. Lantri</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Zitouni"> A. Zitouni </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=cubic" title="cubic">cubic</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20moment" title=" magnetic moment"> magnetic moment</a>, <a href="https://publications.waset.org/abstracts/search?q=spintronics" title=" spintronics"> spintronics</a> </p> <a href="https://publications.waset.org/abstracts/15264/theoretical-investigation-on-electronic-and-magnetic-properties-of-cubic-prmno3-perovskite" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/15264.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">465</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10353</span> Opto-Electronic Properties of Novel Structures: Sila-Fulleranes</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Farah%20Marsusi">Farah Marsusi</a>, <a href="https://publications.waset.org/abstracts/search?q=Mohammad%20Qasemnazhand"> Mohammad Qasemnazhand</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=density%20functional%20theory" title="density functional theory">density functional theory</a>, <a href="https://publications.waset.org/abstracts/search?q=sila-fullerens" title=" sila-fullerens"> sila-fullerens</a>, <a href="https://publications.waset.org/abstracts/search?q=NBO%20analysis" title=" NBO analysis"> NBO analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=opto-electronic%20properties" title=" opto-electronic properties"> opto-electronic properties</a> </p> <a href="https://publications.waset.org/abstracts/49771/opto-electronic-properties-of-novel-structures-sila-fulleranes" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/49771.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">298</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10352</span> Structural, Electronic and Optical Properties of LiₓNa1-ₓH for Hydrogen Storage</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=B.%20Bahloul">B. Bahloul</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study investigates the structural, electronic, and optical properties of LiH and NaH compounds, as well as their ternary mixed crystals LiₓNa1-ₓH, adopting a face-centered cubic structure with space group Fm-3m (number 225). The structural and electronic characteristics are examined using density functional theory (DFT), while empirical methods, specifically the modified Moss relation, are employed for analyzing optical properties. The exchange-correlation potential is determined through the generalized gradient approximation (PBEsol-GGA) within the density functional theory (DFT) framework, utilizing the projected augmented wave pseudopotentials (PAW) approach. The Quantum Espresso code is employed for conducting these calculations. The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 exhibit good agreement with existing literature data. Additionally, the LiₓNa1-ₓH alloys are identified as having a direct band gap. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=structural" title=" structural"> structural</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic" title=" electronic"> electronic</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a> </p> <a href="https://publications.waset.org/abstracts/183801/structural-electronic-and-optical-properties-of-lina1-h-for-hydrogen-storage" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/183801.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">71</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10351</span> Structural and Electronic Properties of Cd0.75V0.25S Alloy</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=H.%20Baltache">H. Baltache</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20El%20Amine.%20Monir"> M. El Amine. Monir</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Khenata"> R. Khenata</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Rached"> D. Rached</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Seddik"> T. Seddik</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=first-principles%20calculations" title="first-principles calculations">first-principles calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=structural%20properties" title=" structural properties"> structural properties</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a> </p> <a href="https://publications.waset.org/abstracts/14046/structural-and-electronic-properties-of-cd075v025s-alloy" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14046.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">365</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10350</span> Robust Half-Metallicity and Magnetic Properties of Cubic PrMnO3 Perovskite </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=B.%20Bouadjemi">B. Bouadjemi</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Bentata"> S. Bentata</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Abbad"> A. Abbad</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Lantri"> T. Lantri</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Zitouni"> A. Zitouni </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states aswellas the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study shows that the robust half-metallicity makes the cubic PrMnO3 a promising candidate for application in spintronics. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Perovskite" title="Perovskite">Perovskite</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=Magnetic%20moment" title=" Magnetic moment"> Magnetic moment</a>, <a href="https://publications.waset.org/abstracts/search?q=half-metallic" title=" half-metallic"> half-metallic</a> </p> <a href="https://publications.waset.org/abstracts/15262/robust-half-metallicity-and-magnetic-properties-of-cubic-prmno3-perovskite" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/15262.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">457</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10349</span> Characterization of Nickel Based Metallic Superconducting Materials</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Y.%20Benmalem">Y. Benmalem </a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Abbad"> A. Abbad</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Lantri"> T. Lantri</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anti-perovskites" title="anti-perovskites">anti-perovskites</a>, <a href="https://publications.waset.org/abstracts/search?q=elastic%20anisotropy" title=" elastic anisotropy"> elastic anisotropy</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20band%20structure" title=" electronic band structure"> electronic band structure</a>, <a href="https://publications.waset.org/abstracts/search?q=first-principles%20calculations" title=" first-principles calculations"> first-principles calculations</a> </p> <a href="https://publications.waset.org/abstracts/87900/characterization-of-nickel-based-metallic-superconducting-materials" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/87900.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">284</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10348</span> Electronic and Magnetic Properties of the Dy₀.₀₆₂₅Y₀.₉₃₇₅ FeO₃ and Dy₀.₁₂₅ Y₀.₈₇₅ FeO₃ Perovskites</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sari%20Aouatef">Sari Aouatef</a>, <a href="https://publications.waset.org/abstracts/search?q=Larabi%20Amina"> Larabi Amina</a> </p> <p class="card-text"><strong>Abstract:</strong></p> First-principles calculations within density functional theory based are used to investigate the influence of doped rare earth elements on some properties of perovskite systems Dy₀.₀₆₂₅Y₀.₉₃₇₅FeO₃ and Dy₀.₁₂₅ Y₀.₈₇₅ FeO₃. The electronic and magnetic properties are studied by means of the full-potential linearized augmented plane wave method with Vasp code. The calculated densities of states presented in this work identify the semiconducting behavior for Dy₀.₁₂₅ Y₀.₈₇₅ FeO₃, and the semi-metallic behavior for Dy₀.₀₆₂₅Y₀.₉₃₇₅ FeO₃. Besides, to investigate magnetic properties of several compounds, four magnetic configurations are considered (ferromagnetic (FM), antiferromagnetic type A (A-AFM), antiferromagnetic type C (C-AFM) and antiferromagnetic type G (G-AFM). By doping the Dy element, the system shows different changes in the magnetic order and electronic structure. It is found that Dy₀.₀₆₂₅Y₀.₉₃₇₅ FeO₃ exhibits the strongest magnetic change corresponding to the transition to the ferromagnetic order with the largest magnetic moment of 4.997. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Perovskites" title=" Perovskites"> Perovskites</a>, <a href="https://publications.waset.org/abstracts/search?q=multiferroic" title=" multiferroic"> multiferroic</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a> </p> <a href="https://publications.waset.org/abstracts/144435/electronic-and-magnetic-properties-of-the-dy00625y09375-feo3-and-dy0125-y0875-feo3-perovskites" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/144435.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">141</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10347</span> Electronic, Structure and Magnetic Properties of KXF3(X= Fe, Co, Mn, V) from Ab Initio Calculations</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Ibrir">M. Ibrir</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Berri"> S. Berri</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Lakel"> S. Lakel</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Maouche%20%20And%20Y.%20Medkour"> D. Maouche And Y. Medkour</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title="Ab initio calculations">Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title=" electronic structure"> electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20materials" title=" magnetic materials"> magnetic materials</a> </p> <a href="https://publications.waset.org/abstracts/14222/electronic-structure-and-magnetic-properties-of-kxf3x-fe-co-mn-v-from-ab-initio-calculations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14222.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">420</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10346</span> Ab Initio Study of Structural, Elastic, Electronic and Thermal Properties of Full Heusler </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Khalfa">M. Khalfa</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Khachai"> H. Khachai</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20Chiker"> F. Chiker</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Bougherara"> K. Bougherara</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Khenata"> R. Khenata</a>, <a href="https://publications.waset.org/abstracts/search?q=G.%20Murtaza"> G. Murtaza</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Harmel"> M. Harmel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=full%20Heusler" title="full Heusler">full Heusler</a>, <a href="https://publications.waset.org/abstracts/search?q=FP-LAPW" title=" FP-LAPW"> FP-LAPW</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=thermal%20properties" title=" thermal properties"> thermal properties</a> </p> <a href="https://publications.waset.org/abstracts/14171/ab-initio-study-of-structural-elastic-electronic-and-thermal-properties-of-full-heusler" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14171.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">494</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10345</span> First Principle Calculations of the Structural and Optoelectronic Properties of Cubic Perovskite CsSrF3</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Meriem%20Harmel">Meriem Harmel</a>, <a href="https://publications.waset.org/abstracts/search?q=Houari%20Khachai"> Houari Khachai</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=fluoroperovskite" title=" fluoroperovskite"> fluoroperovskite</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title=" electronic structure"> electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a> </p> <a href="https://publications.waset.org/abstracts/31764/first-principle-calculations-of-the-structural-and-optoelectronic-properties-of-cubic-perovskite-cssrf3" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/31764.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">477</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10344</span> Full-Potential Investigation of the Electronic and Magnetic Properties of CdCoTe and CdMnTe Diluted Magnetic Semiconductors</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.Zitouni">A.Zitouni</a>, <a href="https://publications.waset.org/abstracts/search?q=S.Bentata"> S.Bentata</a>, <a href="https://publications.waset.org/abstracts/search?q=B.Bouadjemi"> B.Bouadjemi</a>, <a href="https://publications.waset.org/abstracts/search?q=T.Lantri"> T.Lantri</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a>, <a href="https://publications.waset.org/abstracts/search?q=Z.Aziz"> Z.Aziz</a>, <a href="https://publications.waset.org/abstracts/search?q=S.Cherid"> S.Cherid</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We investigate the structural, electronic and magnetic properties of the diluted magnetic semiconductors (DMSs) CdCoTe and CdMnTe in the zinc blende phase with 25% of Co and Mn. The calculations are performed by the recent ab initio full potential augmented plane waves (FP_L/APW) method within the spin polarized density-functional theory (DFT) and the generalized gradient approximation GGA. Structural properties are determined from the total energy calculations and we found that these compounds are stable in the ferromagnetic phase. We discuss the electronic structures, total and partial densities of states and total magnetic moments. The calculated densities of states presented in this study identify the half-metallic of CdCoTe and CdMnTe. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title="electronic structure">electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=half-metallic" title=" half-metallic"> half-metallic</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20moment" title=" magnetic moment"> magnetic moment</a>, <a href="https://publications.waset.org/abstracts/search?q=total%20and%20partial%20densities%20of%20states" title=" total and partial densities of states"> total and partial densities of states</a> </p> <a href="https://publications.waset.org/abstracts/33106/full-potential-investigation-of-the-electronic-and-magnetic-properties-of-cdcote-and-cdmnte-diluted-magnetic-semiconductors" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/33106.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">497</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10343</span> Two Layer Photo-Thermal Deflection Model to Investigate the Electronic Properties in BGaAs/GaAs Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Ilahi">S. Ilahi</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Baira"> M. Baira</a>, <a href="https://publications.waset.org/abstracts/search?q=F.%20Saidi"> F. Saidi</a>, <a href="https://publications.waset.org/abstracts/search?q=N.%20Yacoubi"> N. Yacoubi</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20Auvray"> L. Auvray</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Maaref"> H. Maaref</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Photo-thermal deflection technique (PTD) is used to study the nonradiative recombination process in BGaAs/GaAs alloy with boron composition of 3% and 8% grown by metal organic chemical vapor deposition (MOCVD). A two layer theoretical model has been developed taking into account both thermal and electronic contribution in the photothermal signal allowing to extract the electronic parameters namely electronic diffusivity, surface and interface recombination. It is found that the increase of boron composition alters the BGaAs epilayers transport properties. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=photothermal%20defelction%20technique" title="photothermal defelction technique">photothermal defelction technique</a>, <a href="https://publications.waset.org/abstracts/search?q=two%20layer%20model" title=" two layer model"> two layer model</a>, <a href="https://publications.waset.org/abstracts/search?q=BGaAs%2FGaAs%20alloys" title=" BGaAs/GaAs alloys"> BGaAs/GaAs alloys</a>, <a href="https://publications.waset.org/abstracts/search?q=boron%20composition" title=" boron composition"> boron composition</a> </p> <a href="https://publications.waset.org/abstracts/10638/two-layer-photo-thermal-deflection-model-to-investigate-the-electronic-properties-in-bgaasgaas-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/10638.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">300</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10342</span> Computational Determination of the Magneto Electronic Properties of Ce₁₋ₓCuₓO₂ (x=12.5%): Emerging Material for Spintronic Devices</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Aicha%20Bouhlala">Aicha Bouhlala</a>, <a href="https://publications.waset.org/abstracts/search?q=Sabah%20Chettibi"> Sabah Chettibi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Cu-doped%20CeO%E2%82%82" title="Cu-doped CeO₂">Cu-doped CeO₂</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Wien2k" title=" Wien2k"> Wien2k</a>, <a href="https://publications.waset.org/abstracts/search?q=properties" title=" properties"> properties</a> </p> <a href="https://publications.waset.org/abstracts/138828/computational-determination-of-the-magneto-electronic-properties-of-ce1cuo2-x125-emerging-material-for-spintronic-devices" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/138828.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">255</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10341</span> Theoretical Investigation of Electronic, Structural and Thermoelectric Properties of Mg₂SiSn (110) Surface</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Ramesh">M. Ramesh</a>, <a href="https://publications.waset.org/abstracts/search?q=Manish%20K.%20Niranjan"> Manish K. Niranjan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The electronic, structural and thermoelectric properties of Mg₂SiSn (110) surface are investigated within the framework of first principle density functional theory and semi classical Boltzmann approach. In particular, directional dependent thermoelectric properties such as electrical conductivity, thermal conductivity, Seebeck coefficient and figure of merit are explored. The (110)-oriented Mg₂SiSn surface exhibits narrow indirect band gap of ~0.17 eV. The thermoelectric properties are found to be significant along the y-axis at 300 K and along x-axis at 500 K. The figure of merit (ZT) for hole carrier concentration is found to be significantly large having magnitude 0.83 (along x-axis) at 500 K and 0.26 (y-axis) at 300 K. Our results suggest that Mg₂SiSn (110) surface is promising for various thermoelectric applications due to its overall good thermoelectric properties. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=thermoelectric" title="thermoelectric">thermoelectric</a>, <a href="https://publications.waset.org/abstracts/search?q=surface%20science" title=" surface science"> surface science</a>, <a href="https://publications.waset.org/abstracts/search?q=semiconducting%20silicide" title=" semiconducting silicide"> semiconducting silicide</a>, <a href="https://publications.waset.org/abstracts/search?q=first%20principles%20calculations" title=" first principles calculations"> first principles calculations</a> </p> <a href="https://publications.waset.org/abstracts/104968/theoretical-investigation-of-electronic-structural-and-thermoelectric-properties-of-mg2sisn-110-surface" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/104968.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">226</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10340</span> Spin-Polarized Structural, Electronic and Magnetic Properties of Intermetallic Dy2Ni2Pb from Computational Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=O.%20Arbouche">O. Arbouche</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Benallou"> Y. Benallou</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Amara"> K. Amara</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy2Ni2Pb crystallizes with the orthorhombic structure of the Mn2AlB2 type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=spin-polarized" title="spin-polarized">spin-polarized</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=Dy2Ni2Pb" title=" Dy2Ni2Pb"> Dy2Ni2Pb</a>, <a href="https://publications.waset.org/abstracts/search?q=Density%20functional%20theory" title=" Density functional theory"> Density functional theory</a> </p> <a href="https://publications.waset.org/abstracts/16466/spin-polarized-structural-electronic-and-magnetic-properties-of-intermetallic-dy2ni2pb-from-computational-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/16466.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">301</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10339</span> Electronic Mentoring: How Can It Be Used with Teachers?</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Roberta%20Gentry">Roberta Gentry</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Electronic mentoring is defined as a relationship between a mentor and a mentee using computer mediated communication (CMC) that is intended to develop and improve mentee’s skills, confidence, and cultural understanding. This session will increase knowledge about electronic mentoring, its uses, and outcomes. The research behind electronic mentoring and descriptions of existing programs will also be shared. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electronic%20mentoring" title="electronic mentoring">electronic mentoring</a>, <a href="https://publications.waset.org/abstracts/search?q=mentoring" title=" mentoring"> mentoring</a>, <a href="https://publications.waset.org/abstracts/search?q=beginning%20special%20educators" title=" beginning special educators"> beginning special educators</a>, <a href="https://publications.waset.org/abstracts/search?q=education" title=" education"> education</a> </p> <a href="https://publications.waset.org/abstracts/2667/electronic-mentoring-how-can-it-be-used-with-teachers" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/2667.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">253</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10338</span> Full Potential Calculation of Structural and Electronic Properties of Perovskite BiAlO3 and BiGaO3</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Harmel">M. Harmel</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Khachai"> H. Khachai</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio" title=" Ab initio"> Ab initio</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title=" electronic structure"> electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=Perovskite%20structure" title=" Perovskite structure"> Perovskite structure</a>, <a href="https://publications.waset.org/abstracts/search?q=ferroelectrics" title=" ferroelectrics"> ferroelectrics</a> </p> <a href="https://publications.waset.org/abstracts/41169/full-potential-calculation-of-structural-and-electronic-properties-of-perovskite-bialo3-and-bigao3" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/41169.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">397</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10337</span> First Principle Study of Electronic and Optical Properties of YNi₄Si-Type HoNi₄Si Compound</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=D.%20K.%20Maurya">D. K. Maurya</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20M.%20Saini"> S. M. Saini</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We investigate theoretically the electronic and optical properties of YNi₄Si-type HoNi₄Si compound from first principle calculations. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the frame work of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Analysis of the calculated band structure of HoNi₄Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Ho-f states peak stands tall in comparison to the small contributions made by the Ni-d and Ho-d states above Fermi level, which is consistent with experiment, in HoNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band to band transitions. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title="electronic properties">electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=density%20of%20states" title=" density of states"> density of states</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a>, <a href="https://publications.waset.org/abstracts/search?q=LSDA%2BU%20approximation" title=" LSDA+U approximation"> LSDA+U approximation</a>, <a href="https://publications.waset.org/abstracts/search?q=YNi%E2%82%84Si-type%20HoNi4Si%20compound" title=" YNi₄Si-type HoNi4Si compound"> YNi₄Si-type HoNi4Si compound</a> </p> <a href="https://publications.waset.org/abstracts/70023/first-principle-study-of-electronic-and-optical-properties-of-yni4si-type-honi4si-compound" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/70023.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">245</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10336</span> Molecular Junctions between Graphene Strips: Electronic and Transport Properties</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Adel%20Belayadi">Adel Belayadi</a>, <a href="https://publications.waset.org/abstracts/search?q=Ahmed%20Mougari"> Ahmed Mougari</a>, <a href="https://publications.waset.org/abstracts/search?q=Boualem%20Bourahla"> Boualem Bourahla</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=molecular%20junction" title="molecular junction">molecular junction</a>, <a href="https://publications.waset.org/abstracts/search?q=2D-graphene%20nanoribbons" title=" 2D-graphene nanoribbons"> 2D-graphene nanoribbons</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20transport%20properties" title=" quantum transport properties"> quantum transport properties</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20field" title=" magnetic field"> magnetic field</a> </p> <a href="https://publications.waset.org/abstracts/157729/molecular-junctions-between-graphene-strips-electronic-and-transport-properties" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/157729.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">96</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10335</span> Spin Resolved Electronic Behavior of Zno Nanoribbons </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Serkan%20Caliskan">Serkan Caliskan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The aim of this study is to understand the spin-resolved properties of ZnO armchair and zigzag nanoribbons. The spin polarization can be induced by either geometry of the nanoribbons or ferromagnetic electrodes. Hence, spin-dependent behavior is revealed in these nanostructures in the absence of external magnetic field. Both electronic structure and magnetic properties of the nanoribbons are analyzed, employing first-principles calculations through Density Functional Theory. The relevant properties using the spin-dependent band structure, conductance, transmission, density of states and magnetic moment are elucidated. These results can be utilized to describe the nanoscale structures and stimulate the experimental works. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=first%20principles" title="first principles">first principles</a>, <a href="https://publications.waset.org/abstracts/search?q=spin%20polarized%20transport" title=" spin polarized transport"> spin polarized transport</a>, <a href="https://publications.waset.org/abstracts/search?q=ZnO%20device" title=" ZnO device"> ZnO device</a>, <a href="https://publications.waset.org/abstracts/search?q=ZnO%20nanoribbons" title=" ZnO nanoribbons"> ZnO nanoribbons</a> </p> <a href="https://publications.waset.org/abstracts/82373/spin-resolved-electronic-behavior-of-zno-nanoribbons" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/82373.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">194</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10334</span> The Structural, Elastic, Thermal, Electronic, and Magnetic Properties of Intermetallic rmn₂ge₂ (R=CA, Y, ND)</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=I.%20Benkaddour">I. Benkaddour</a>, <a href="https://publications.waset.org/abstracts/search?q=Y.%20Benkaddour"> Y. Benkaddour</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Benk%20Addour"> A. Benk Addour</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The structural, elastic, Thermal, electronic, and magnetic properties of intermetallic RMn₂Ge₂ (R= Ca, Y, Nd) are investigated by density functional theory (DFT), using the full potential –linearised augmented plane wave method (FP-LAPW). In this approach, the local-density approximation (LDA) is used for the exchange-correlation (XC) potential. The equilibrium lattice constant and magnetic moment agree well with the experiment. The density of states shows that these phases are conductors, with contribution predominantly from the R and Mn d states. We have determined the elastic constants C₁₁, C₁₂, C₁₃, C₄₄, C₃₃, andC₆₆ at ambient conditions in, which have not been established neither experimentally nor theoretically. Thermal properties, including the relative expansion coefficients and the heat capacity, have been estimated using a quasi-harmonic Debye model. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=RMn%E2%82%82Ge%E2%82%82" title="RMn₂Ge₂">RMn₂Ge₂</a>, <a href="https://publications.waset.org/abstracts/search?q=intermetallic" title=" intermetallic"> intermetallic</a>, <a href="https://publications.waset.org/abstracts/search?q=first-principles" title=" first-principles"> first-principles</a>, <a href="https://publications.waset.org/abstracts/search?q=density%20of%20states" title=" density of states"> density of states</a>, <a href="https://publications.waset.org/abstracts/search?q=mechanical%20properties" title=" mechanical properties"> mechanical properties</a> </p> <a href="https://publications.waset.org/abstracts/150864/the-structural-elastic-thermal-electronic-and-magnetic-properties-of-intermetallic-rmn2ge2-rca-y-nd" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/150864.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">89</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10333</span> Electronic Structure and Optical Properties of YNi₄Si-Type GdNi₅: A Coulomb Corrected Local-Spin Density Approximation Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sapan%20Mohan%20Saini">Sapan Mohan Saini</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title="electronic structure">electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a>, <a href="https://publications.waset.org/abstracts/search?q=FPLAPW%20method" title=" FPLAPW method"> FPLAPW method</a>, <a href="https://publications.waset.org/abstracts/search?q=YNi%E2%82%84Si-type%20GdNi%E2%82%85" title=" YNi₄Si-type GdNi₅"> YNi₄Si-type GdNi₅</a> </p> <a href="https://publications.waset.org/abstracts/107398/electronic-structure-and-optical-properties-of-yni4si-type-gdni5-a-coulomb-corrected-local-spin-density-approximation-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/107398.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">171</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10332</span> Study of Half-Metallic Ferromagnetism in CeFeO3</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Abbad">A. Abbad</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Using first-principles calculations based on the density functional theory and generalize gradient approximation, we predict electronic and magnetic properties of CeFeO3 orthorhombic perovskite. The calculated densities of states presented in this study identify the metallic behavior CeFeO3 when we use the GGA scheme, whereas when we use the GGA+U, we see that its exhibits half-metallic character with an integer magnetic moment of 24μB per formula unit at its equilibrium volume which makes this compound promising candidate for applications in spintronics. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=CeFeO3" title="CeFeO3">CeFeO3</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20moment" title=" magnetic moment"> magnetic moment</a>, <a href="https://publications.waset.org/abstracts/search?q=half-metallic" title=" half-metallic"> half-metallic</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a> </p> <a href="https://publications.waset.org/abstracts/46522/study-of-half-metallic-ferromagnetism-in-cefeo3" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/46522.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">369</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10331</span> Evidence of Half-Metallicity in Cubic PrMnO3 Perovskite</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=B.%20Bouadjemi">B. Bouadjemi</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Bentata"> S. Bentata</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Abbad"> A. Abbad</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U approached, while semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=first-principles" title="first-principles">first-principles</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=transition%20metal" title=" transition metal"> transition metal</a>, <a href="https://publications.waset.org/abstracts/search?q=materials%20science" title=" materials science"> materials science</a> </p> <a href="https://publications.waset.org/abstracts/1436/evidence-of-half-metallicity-in-cubic-prmno3-perovskite" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/1436.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">466</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10330</span> Investigation on Electronic and Magnetic Properties of Transition Metals Doped Zinc Selenide</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Bentata">S. Bentata</a>, <a href="https://publications.waset.org/abstracts/search?q=W.%20Benstaali"> W. Benstaali</a>, <a href="https://publications.waset.org/abstracts/search?q=A.%20Abbad"> A. Abbad</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20A.%20Bentounes"> H. A. Bentounes</a>, <a href="https://publications.waset.org/abstracts/search?q=B.%20Bouadjemi"> B. Bouadjemi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The full potential linear augmented plane wave (FPLAPW) based on density-functional theory (DFT) is employed to study the electronic, magnetic and optical properties of some transition metals doped ZnSe. Calculations are carried out by varying the doped atoms. Four 3D transition elements were used as a dopant: Cr, Mn, Co and Cu in order to induce spin polarization. Our results show that, Mn and Cu-doped ZnSe could be used in spintronic devices only if additional dopants are introduced, on the contrary, transition elements showing delocalized quality such as Cr, and Co doped ZnSe might be promising candidates for application in spintronic. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=spin-up" title="spin-up">spin-up</a>, <a href="https://publications.waset.org/abstracts/search?q=spin-down" title=" spin-down"> spin-down</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=transition%20metal" title=" transition metal"> transition metal</a>, <a href="https://publications.waset.org/abstracts/search?q=composite%20materials" title=" composite materials"> composite materials</a> </p> <a href="https://publications.waset.org/abstracts/1433/investigation-on-electronic-and-magnetic-properties-of-transition-metals-doped-zinc-selenide" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/1433.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">273</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10329</span> Structural, Vibrational, Magnetic, and Electronic Properties of La₂MMnO₆ Double Perovskites with M = Ni, Co, and Zn</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hamza%20Ouachtouk">Hamza Ouachtouk</a>, <a href="https://publications.waset.org/abstracts/search?q=Amine%20Harbi"> Amine Harbi</a>, <a href="https://publications.waset.org/abstracts/search?q=Said%20Azerblou"> Said Azerblou</a>, <a href="https://publications.waset.org/abstracts/search?q=Youssef%20Naimi"> Youssef Naimi</a>, <a href="https://publications.waset.org/abstracts/search?q=El%20Mostafa%20Tace"> El Mostafa Tace</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study delves into the structural, vibrational, magnetic, and electronic properties of La₂MMnO₆ double perovskites, where M denotes Ni, Co, and Zn. Recognized for their versatile ionic configurations within the A and B sub-lattices, double perovskite oxides have attracted considerable interest due to their extensive array of physical properties, which include multiferroic behavior, colossal magnetoresistance, and ferroelectric/piezoelectric functionalities. These materials are pivotal for energy-related technologies like solid oxide fuel cells and water-splitting catalysis, attributed to their superior oxygen ion transport and storage capabilities. This research places particular emphasis on La₂NiMnO₆ and La₂CoMnO₆, known for their distinct magnetic, electric, and multiferroic properties, and extends the investigation to La₂ZnMnO₆, synthesized via high-temperature solid-state chemistry. This addition aims to ascertain the impact of zinc substitution on these properties. Structural analysis through X-ray diffraction has confirmed a monoclinic structure within the P2₁/n space group. Comprehensive vibrational studies utilizing infrared and Raman spectroscopy, alongside additional XRD assessments, provide a detailed examination of the dynamic and electronic behaviors of these compounds. The results underscore the significant role of chemical composition in modulating their functional properties. Comparatively, this study highlights that zinc substitution notably alters the electronic and magnetic responses, which could enhance the applicability of these materials in advanced energy technologies. This expanded analysis not only reinforces our understanding of La₂MMnO₆'s physical characteristics but also highlights its potential applications in the next generation of energy solutions. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=double%20perovskites" title="double perovskites">double perovskites</a>, <a href="https://publications.waset.org/abstracts/search?q=structural%20analysis" title=" structural analysis"> structural analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20spectroscopy" title=" vibrational spectroscopy"> vibrational spectroscopy</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=high-temperature%20solid-state%20chemistry" title=" high-temperature solid-state chemistry"> high-temperature solid-state chemistry</a>, <a href="https://publications.waset.org/abstracts/search?q=La%E2%82%82MMnO%E2%82%86" title=" La₂MMnO₆"> La₂MMnO₆</a>, <a href="https://publications.waset.org/abstracts/search?q=monoclinic%20structure" title=" monoclinic structure"> monoclinic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=x-ray%20diffraction" title=" x-ray diffraction"> x-ray diffraction</a> </p> <a href="https://publications.waset.org/abstracts/186358/structural-vibrational-magnetic-and-electronic-properties-of-la2mmno6-double-perovskites-with-m-ni-co-and-zn" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/186358.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">53</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">10328</span> An ab initioStudy of the Structural, Elastic, Electronic, and Optical Properties of the Perovskite ScRhO3</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=L.%20Foudia">L. Foudia</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Haddadi"> K. Haddadi</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Reffas"> M. Reffas</a> </p> <p class="card-text"><strong>Abstract:</strong></p> First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab-initio" title="ab-initio">ab-initio</a>, <a href="https://publications.waset.org/abstracts/search?q=perovskite" title=" perovskite"> perovskite</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=band%20gap" title=" band gap"> band gap</a> </p> <a href="https://publications.waset.org/abstracts/167855/an-ab-initiostudy-of-the-structural-elastic-electronic-and-optical-properties-of-the-perovskite-scrho3" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/167855.pdf" target="_blank" class="btn btn-primary 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