Search results for: fp-lapw

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fp-lapw</title> <meta name="description" content="Search results for: fp-lapw"> <meta name="keywords" content="fp-lapw"> <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 d-lg-none navbar-toggler ml-auto" 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class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="fp-lapw"> <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> 5</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: fp-lapw</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">5</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">4</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">3</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">2</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">1</span> Electronic and Optical Properties of YNi4Si-Type DyNi4Si Compound: A Full Potential Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Dinesh%20Kumar%20Maurya">Dinesh Kumar Maurya</a>, <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> A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using 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. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si 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 Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=band%20structure" title="band structure">band structure</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=YNi4Si-%20type%20DyNi4Si%20compound" title=" YNi4Si- type DyNi4Si compound"> YNi4Si- type DyNi4Si compound</a> </p> <a href="https://publications.waset.org/abstracts/46155/electronic-and-optical-properties-of-yni4si-type-dyni4si-compound-a-full-potential-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/46155.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">349</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> 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Search results for: fp-lapw