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class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/2309.02241">arXiv:2309.02241</a> <span> [<a href="https://arxiv.org/pdf/2309.02241">pdf</a>, <a href="https://arxiv.org/format/2309.02241">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Superconductivity">cond-mat.supr-con</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.109.174523">10.1103/PhysRevB.109.174523 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Magnetic and structural properties of the iron silicide superconductor LaFeSiH </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Hansen%2C+M+F">M. F. Hansen</a>, <a href="/search/?searchtype=author&query=Layek%2C+S">S. Layek</a>, <a href="/search/?searchtype=author&query=Vaney%2C+J+-">J. -B. Vaney</a>, <a href="/search/?searchtype=author&query=Chaix%2C+L">L. Chaix</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">M. R. Suchomel</a>, <a href="/search/?searchtype=author&query=Mikolasek%2C+M">M. Mikolasek</a>, <a href="/search/?searchtype=author&query=Garbarino%2C+G">G. Garbarino</a>, <a href="/search/?searchtype=author&query=Chumakov%2C+A">A. Chumakov</a>, <a href="/search/?searchtype=author&query=R%C3%BCffer%2C+R">R. R眉ffer</a>, <a href="/search/?searchtype=author&query=Nassif%2C+V">V. Nassif</a>, <a href="/search/?searchtype=author&query=Hansen%2C+T">T. Hansen</a>, <a href="/search/?searchtype=author&query=Elkaim%2C+E">E. Elkaim</a>, <a href="/search/?searchtype=author&query=Pelletier%2C+T">T. Pelletier</a>, <a href="/search/?searchtype=author&query=Mayaffre%2C+H">H. Mayaffre</a>, <a href="/search/?searchtype=author&query=Bernardini%2C+F">F. Bernardini</a>, <a href="/search/?searchtype=author&query=Sulpice%2C+A">A. Sulpice</a>, <a href="/search/?searchtype=author&query=N%C3%BA%C3%B1ez-Regueiro%2C+M">M. N煤帽ez-Regueiro</a>, <a href="/search/?searchtype=author&query=Rodi%C3%A8re%2C+P">P. Rodi猫re</a>, <a href="/search/?searchtype=author&query=Cano%2C+A">A. Cano</a>, <a href="/search/?searchtype=author&query=Tenc%C3%A9%2C+S">S. Tenc茅</a>, <a href="/search/?searchtype=author&query=Toulemonde%2C+P">P. Toulemonde</a>, <a href="/search/?searchtype=author&query=Julien%2C+M+-">M. -H. Julien</a>, <a href="/search/?searchtype=author&query=d%27Astuto%2C+M">M. d'Astuto</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="2309.02241v1-abstract-short" style="display: inline;"> The magnetic and structural properties of the recently discovered pnictogen/chalcogen-free superconductor LaFeSiH ($T_c\simeq10$~K) have been investigated by $^{57}$Fe synchrotron M{枚}ssbauer source (SMS) spectroscopy, x-ray and neutron powder diffraction and $^{29}$Si nuclear magnetic resonance spectroscopy (NMR). No sign of long range magnetic order or local moments has been detected in any of t… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2309.02241v1-abstract-full').style.display = 'inline'; document.getElementById('2309.02241v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="2309.02241v1-abstract-full" style="display: none;"> The magnetic and structural properties of the recently discovered pnictogen/chalcogen-free superconductor LaFeSiH ($T_c\simeq10$~K) have been investigated by $^{57}$Fe synchrotron M{枚}ssbauer source (SMS) spectroscopy, x-ray and neutron powder diffraction and $^{29}$Si nuclear magnetic resonance spectroscopy (NMR). No sign of long range magnetic order or local moments has been detected in any of the measurements and LaFeSiH remains tetragonal down to 2 K. The activated temperature dependence of both the NMR Knight shift and the relaxation rate $1/T_1$ is analogous to that observed in strongly overdoped Fe-based superconductors. These results, together with the temperature-independent NMR linewidth, show that LaFeSiH is an homogeneous metal, far from any magnetic or nematic instability, and with similar Fermi surface properties as strongly overdoped iron pnictides. This raises the prospect of enhancing the $T_c$ of LaFeSiH by reducing its carrier concentration through appropriate chemical substitutions. Additional SMS spectroscopy measurements under hydrostatic pressure up to 18.8~GPa found no measurable hyperfine field. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('2309.02241v1-abstract-full').style.display = 'none'; document.getElementById('2309.02241v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 5 September, 2023; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> September 2023. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1407.2299">arXiv:1407.2299</a> <span> [<a href="https://arxiv.org/pdf/1407.2299">pdf</a>, <a href="https://arxiv.org/format/1407.2299">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.90.064418">10.1103/PhysRevB.90.064418 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Structural change and phase coexistence upon magnetic ordering in the magnetodielectric spinel Mn$_3$O$_4$ </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Kemei%2C+M+C">Moureen C. Kemei</a>, <a href="/search/?searchtype=author&query=Harada%2C+J+K">Jaye K. Harada</a>, <a href="/search/?searchtype=author&query=Seshadri%2C+R">Ram Seshadri</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1407.2299v1-abstract-short" style="display: inline;"> Cooperative Jahn-Teller ordering is well-known to drive the cubic $Fd\overline{3}m$ to tetragonal $I$4$_1$/$amd$ structural distortion in Mn$_3$O$_4$ at 1170 $^{\circ}$C. Further structural distortion occurs in Mn$_3$O$_4$ upon magnetic ordering at 42 K. Employing high-resolution variable-temperature synchrotron x-ray diffraction we show that tetragonal $I$4$_1$/$amd$ and orthorhombic $Fddd$ phase… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1407.2299v1-abstract-full').style.display = 'inline'; document.getElementById('1407.2299v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1407.2299v1-abstract-full" style="display: none;"> Cooperative Jahn-Teller ordering is well-known to drive the cubic $Fd\overline{3}m$ to tetragonal $I$4$_1$/$amd$ structural distortion in Mn$_3$O$_4$ at 1170 $^{\circ}$C. Further structural distortion occurs in Mn$_3$O$_4$ upon magnetic ordering at 42 K. Employing high-resolution variable-temperature synchrotron x-ray diffraction we show that tetragonal $I$4$_1$/$amd$ and orthorhombic $Fddd$ phases coexist, with nearly equal fractions, below the N茅el temperature of Mn$_3$O$_4$. Significant variation of the orthorhombic $a$ and $b$ lattice constants from the tetragonal $a$ lattice constant is observed. Structural phase coexistence in Mn$_3$O$_4$ is attributed to large strains due to the lattice mismatch between the tetragonal $I$4$_1$/$amd$ and the orthorhombic $Fddd$ phases. Strain tensors determined from Rietveld refinement show a highly strained matrix of the $I4_1/amd$ phase that accommodates the nucleated orthorhombic $Fddd$ phase in the phase coexistence regime. A comparison of the deformation observed in Mn$_3$O$_4$ to structural deformations of other magnetic spinels shows that phase coexistence may be a common theme when structural distortions occur below 50 K. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1407.2299v1-abstract-full').style.display = 'none'; document.getElementById('1407.2299v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 8 July, 2014; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> July 2014. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1405.7099">arXiv:1405.7099</a> <span> [<a href="https://arxiv.org/pdf/1405.7099">pdf</a>, <a href="https://arxiv.org/format/1405.7099">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.90.064105">10.1103/PhysRevB.90.064105 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Structural distortion below the N茅el temperature in spinel GeCo$_2$O$_4$ </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Barton%2C+P+T">Phillip T. Barton</a>, <a href="/search/?searchtype=author&query=Kemei%2C+M+C">Moureen C. Kemei</a>, <a href="/search/?searchtype=author&query=Gaultois%2C+M+W">Michael W. Gaultois</a>, <a href="/search/?searchtype=author&query=Moffitt%2C+S+L">Stephanie L. Moffitt</a>, <a href="/search/?searchtype=author&query=Darago%2C+L+E">Lucy E. Darago</a>, <a href="/search/?searchtype=author&query=Seshadri%2C+R">Ram Seshadri</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Melot%2C+B+C">Brent C. Melot</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1405.7099v1-abstract-short" style="display: inline;"> A structural phase transition from cubic $Fd\bar{3}m$ to tetragonal $I$4$_1$/$amd$ symmetry with $c/a >$ 1 is observed at $T_{\rm{S}}$ = 16 K in spinel GeCo$_2$O$_4$ below the N茅el temperature $T_N$ = 21 K. Structural and magnetic ordering appear to be decoupled with the structural distortion occurring at 16 K while magnetic order occurs at 21 K as determined by magnetic susceptibility and heat ca… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1405.7099v1-abstract-full').style.display = 'inline'; document.getElementById('1405.7099v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1405.7099v1-abstract-full" style="display: none;"> A structural phase transition from cubic $Fd\bar{3}m$ to tetragonal $I$4$_1$/$amd$ symmetry with $c/a >$ 1 is observed at $T_{\rm{S}}$ = 16 K in spinel GeCo$_2$O$_4$ below the N茅el temperature $T_N$ = 21 K. Structural and magnetic ordering appear to be decoupled with the structural distortion occurring at 16 K while magnetic order occurs at 21 K as determined by magnetic susceptibility and heat capacity measurements. An elongation of CoO$_6$ octahedra is observed in the tetragonal phase of GeCo$_2$O$_4$. We present the complete crystallographic description of GeCo$_2$O$_4$ in the tetragonal $I$4$_1$/$amd$ space group and discuss the possible origin of this distortion in the context of known structural transitions in magnetic spinels. GeCo$_2$O$_4$ exhibits magnetodielectric coupling below $T_{\rm{N}}$. The related spinels GeFe$_2$O$_4$ and GeNi$_2$O$_4$ have also been examined for comparison. Structural transitions were not detected in either compound down to $T \approx$ 8 K. Magnetometry experiments reveal in GeFe$_2$O$_4$ a second antiferromagnetic transition, with $T_{\rm{N1}}$ = 7.9 K and $T_{\rm{N2}}$ = 6.2 K, that was previously unknown, and that bear a similarity to the magnetism of GeNi$_2$O$_4$. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1405.7099v1-abstract-full').style.display = 'none'; document.getElementById('1405.7099v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 27 May, 2014; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> May 2014. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1401.3081">arXiv:1401.3081</a> <span> [<a href="https://arxiv.org/pdf/1401.3081">pdf</a>, <a href="https://arxiv.org/format/1401.3081">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.89.174410">10.1103/PhysRevB.89.174410 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Structural ground states of ($A,A'$)Cr$_2$O$_4$($A$=Mg, Zn; $A^{\prime}$ = Co, Cu) spinel solid solutions: Spin-Jahn-Teller and Jahn-Teller effects </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Kemei%2C+M+C">Moureen C. Kemei</a>, <a href="/search/?searchtype=author&query=Moffitt%2C+S+L">Stephanie L. Moffitt</a>, <a href="/search/?searchtype=author&query=Darago%2C+L+E">Lucy E. Darago</a>, <a href="/search/?searchtype=author&query=Seshadri%2C+R">Ram Seshadri</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Shoemaker%2C+D+P">Daniel P. Shoemaker</a>, <a href="/search/?searchtype=author&query=Page%2C+K">Katharine Page</a>, <a href="/search/?searchtype=author&query=Siewenie%2C+J">Joan Siewenie</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1401.3081v1-abstract-short" style="display: inline;"> We examine the effect of small amounts of magnetic substituents in the $A$ sites of the frustrated spinels MgCr$_2$O$_4$ and ZnCr$_2$O$_4$. Specifically we look for the effects of spin and lattice disorder on structural changes accompanying magnetic ordering in these compounds. Substitution of Co$^{2+}$ on the non-magnetic Zn$^{2+}$ site in Zn$_{1-x}$Co$_{x}$Cr$_2$O$_4$ where 0\,$<$\,$x$\,$\leq$\,… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1401.3081v1-abstract-full').style.display = 'inline'; document.getElementById('1401.3081v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1401.3081v1-abstract-full" style="display: none;"> We examine the effect of small amounts of magnetic substituents in the $A$ sites of the frustrated spinels MgCr$_2$O$_4$ and ZnCr$_2$O$_4$. Specifically we look for the effects of spin and lattice disorder on structural changes accompanying magnetic ordering in these compounds. Substitution of Co$^{2+}$ on the non-magnetic Zn$^{2+}$ site in Zn$_{1-x}$Co$_{x}$Cr$_2$O$_4$ where 0\,$<$\,$x$\,$\leq$\,0.2 completely suppresses the spin-Jahn-Teller distortion of ZnCr$_2$O$_4$ although these systems remain frustrated, and magnetic ordering occurs at very low temperatures of $T$\,$<$\,20\,K. On the other hand, the substitution of Jahn-Teller active Cu$^{2+}$ for Mg$^{2+}$ and Zn$^{2+}$ in Mg$_{1-x}$Cu$_{x}$Cr$_2$O$_4$ and Zn$_{1-x}$Cu$_{x}$Cr$_2$O$_4$ where 0\,$<$\,$x$\,$\leq$\,0.2 induce Jahn-Teller ordering at temperatures well above the N茅el temperatures of these solid solutions, and yet spin interactions remain frustrated with long-range magnetic ordering occurring below 20\,K without any further lattice distortion. The Jahn-Teller distorted solid solutions Mg$_{1-x}$Cu$_{x}$Cr$_2$O$_4$ and Zn$_{1-x}$Cu$_{x}$Cr$_2$O$_4$ adopt the orthorhombic $Fddd$ structure of ferrimagnetic CuCr$_2$O$_4$. Total neutron scattering studies of Zn$_{1-x}$Cu$_{x}$Cr$_2$O$_4$ suggest that there are local $A$O$_4$ distortions in these Cu$^{2+}$-containing solid solutions at room temperature and that these distortions become cooperative when average structure distortions occur. Magnetism evolves from compensated antiferromagnetism in MgCr$_2$O$_4$ and ZnCr$_2$O$_4$ to uncompensated antiferromagnetism with substitution of magnetic cations on the non-magnetic cation sites of these frustrated compounds. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1401.3081v1-abstract-full').style.display = 'none'; document.getElementById('1401.3081v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 14 January, 2014; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> January 2014. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1310.6828">arXiv:1310.6828</a> <span> [<a href="https://arxiv.org/pdf/1310.6828">pdf</a>, <a href="https://arxiv.org/format/1310.6828">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Strongly Correlated Electrons">cond-mat.str-el</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> </div> <p class="title is-5 mathjax"> Local increase of symmetry on cooling in KNi$_2$Se$_2 </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Neilson%2C+J+R">James R. Neilson</a>, <a href="/search/?searchtype=author&query=Drichko%2C+N">Natalia Drichko</a>, <a href="/search/?searchtype=author&query=Llobet%2C+A">Anna Llobet</a>, <a href="/search/?searchtype=author&query=Balasubramanian%2C+M">Mali Balasubramanian</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=McQueen%2C+T+M">Tyrel M. McQueen</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1310.6828v1-abstract-short" style="display: inline;"> KNi$_2$Se$_2$ exhibits an increase of symmetry on cooling below $T\le50$ K, as observed by Raman spectroscopy and synchrotron x-ray diffraction. X-ray absorption spectroscopy confirms that the symmetry increase is due to changes in nickel-nickel interactions and suppression of charge density wave fluctuations. Density functional theory calculations reveal a zone- boundary lattice instability that… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1310.6828v1-abstract-full').style.display = 'inline'; document.getElementById('1310.6828v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1310.6828v1-abstract-full" style="display: none;"> KNi$_2$Se$_2$ exhibits an increase of symmetry on cooling below $T\le50$ K, as observed by Raman spectroscopy and synchrotron x-ray diffraction. X-ray absorption spectroscopy confirms that the symmetry increase is due to changes in nickel-nickel interactions and suppression of charge density wave fluctuations. Density functional theory calculations reveal a zone- boundary lattice instability that provides a model of the room-temperature x-ray pair distribution function data, but fails to describe the higher local symmetry observed for $T\le50$K. Together, these results support many- body correlation effects as drivers for the unusual heavy fermion electronic ground state in KNi$_2$Se$_2$. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1310.6828v1-abstract-full').style.display = 'none'; document.getElementById('1310.6828v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 25 October, 2013; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> October 2013. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Comments:</span> <span class="has-text-grey-dark mathjax">4 figures</span> </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1309.7887">arXiv:1309.7887</a> <span> [<a href="https://arxiv.org/pdf/1309.7887">pdf</a>, <a href="https://arxiv.org/format/1309.7887">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Superconductivity">cond-mat.supr-con</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Strongly Correlated Electrons">cond-mat.str-el</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.88.094510">10.1103/PhysRevB.88.094510 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Structural, Magnetic, and Superconducting Properties of Ba1-xNaxFe2As2 </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Avci%2C+S">Sevda Avci</a>, <a href="/search/?searchtype=author&query=Allred%2C+J+M">Jared M. Allred</a>, <a href="/search/?searchtype=author&query=Chmaissem%2C+O">Omar Chmaissem</a>, <a href="/search/?searchtype=author&query=Chung%2C+D">Duck-Young Chung</a>, <a href="/search/?searchtype=author&query=Rosenkranz%2C+S">Stephan Rosenkranz</a>, <a href="/search/?searchtype=author&query=Schlueter%2C+J+A">John A. Schlueter</a>, <a href="/search/?searchtype=author&query=Claus%2C+H">Helmut Claus</a>, <a href="/search/?searchtype=author&query=Daoud-Aladine%2C+A">Aziz Daoud-Aladine</a>, <a href="/search/?searchtype=author&query=Khalyavin%2C+D+D">Dmitry D. Khalyavin</a>, <a href="/search/?searchtype=author&query=Manuel%2C+P">Pascal Manuel</a>, <a href="/search/?searchtype=author&query=Llobet%2C+A">Anna Llobet</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Kanatzidis%2C+M+G">Mercouri G. Kanatzidis</a>, <a href="/search/?searchtype=author&query=Osborn%2C+R">Ray Osborn</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1309.7887v1-abstract-short" style="display: inline;"> We report the results of a systematic investigation of the phase diagram of the iron-based superconductor system, Ba1-xNaxFe2As2, from x = 0.1 to x = 1.0 using high resolution neutron and x-ray diffraction and magnetization measurements. We find that the coincident structural and magnetic phase transition to an orthorhombic (O) structure with space group Fmmm and a striped antiferromagnet (AF) wit… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1309.7887v1-abstract-full').style.display = 'inline'; document.getElementById('1309.7887v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1309.7887v1-abstract-full" style="display: none;"> We report the results of a systematic investigation of the phase diagram of the iron-based superconductor system, Ba1-xNaxFe2As2, from x = 0.1 to x = 1.0 using high resolution neutron and x-ray diffraction and magnetization measurements. We find that the coincident structural and magnetic phase transition to an orthorhombic (O) structure with space group Fmmm and a striped antiferromagnet (AF) with space group F(C)mm'm' in Ba1-xNaxFe2As2 is of first order. A complete suppression of the magnetic phase is observed by x = 0.30, and bulk superconductivity occurs at a critical concentration near 0.15. We compare the new findings to the previously reported results of the hole-doped Ba1-xKxFe2As2 solid solution in order to resolve the differing effects of band filling and A-site cation size on the properties of the magnetic and superconducting ground states. The substantial size difference between Na and K causes various changes in the lattice trends, yet the overarching property phase diagram from the Ba1-xKxFe2As2 phase diagram carries over to the Ba1-xNaxFe2As2 solid solution. We note that the composition dependence of the c axis turns over from positive to negative around x = 0.35, unlike the K-substituted materials. We show that this can be understood by invoking steric effects; primarily the Fe2As2 layer shape is dictated mostly by the electronic filling, which secondarily induces an interlayer spacing adjusted to compensate for the given cation volume. This exemplifies the primacy of even subtle features in the Fe2As2 layer in controlling both the structure and properties in the uncollapsed 122 phases. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1309.7887v1-abstract-full').style.display = 'none'; document.getElementById('1309.7887v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 30 September, 2013; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> September 2013. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Comments:</span> <span class="has-text-grey-dark mathjax">10 pages, 12 figures, 2 tables</span> </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. B 88, 094510 (2013) </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1304.5000">arXiv:1304.5000</a> <span> [<a href="https://arxiv.org/pdf/1304.5000">pdf</a>, <a href="https://arxiv.org/format/1304.5000">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.88.024403">10.1103/PhysRevB.88.024403 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Magnetostructural transition, metamagnetism, and magnetic phase coexistence in Co10Ge3O16 </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Barton%2C+P+T">Phillip T. Barton</a>, <a href="/search/?searchtype=author&query=Seshadri%2C+R">Ram Seshadri</a>, <a href="/search/?searchtype=author&query=Llobet%2C+A">Anna Llobet</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1304.5000v3-abstract-short" style="display: inline;"> Co10Ge3O16 crystallizes in an intergrowth structure featuring alternating layers of spinel and rock salt. Variable-temperature powder synchrotron X-ray and neutron diffraction, magnetometry, and heat capacity experiments reveal a magnetostructural transition at T_N = 203 K. This rhombohedral-to-monoclinic transition involves a slight elongation of the CoO6 octahedra along the apical axis. Below T_… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1304.5000v3-abstract-full').style.display = 'inline'; document.getElementById('1304.5000v3-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1304.5000v3-abstract-full" style="display: none;"> Co10Ge3O16 crystallizes in an intergrowth structure featuring alternating layers of spinel and rock salt. Variable-temperature powder synchrotron X-ray and neutron diffraction, magnetometry, and heat capacity experiments reveal a magnetostructural transition at T_N = 203 K. This rhombohedral-to-monoclinic transition involves a slight elongation of the CoO6 octahedra along the apical axis. Below T_N, the application of a large magnetic field causes a reorientation of the Co^2+ Ising spins. This metamagnetic transition is first-order as evidenced by a latent heat observed in temperature-dependent measurements. This transition is initially seen at T = 180 K as a broad upturn in the M-H near H_C = 3.9 T. The upturn sharpens into a kink at T = 120 K and a "butterfly" shape emerges, with the transition causing hysteresis at high fields while linear and reversible behavior persists at low fields. H_C decreases as temperature is lowered and the loops at positive and negative fields merge beneath T = 20 K. The antiferromagnetism is described by k_M = (00 1/2) and below T = 20 K a small uncompensated component with k_M = (000) spontaneously emerges. Despite the Curie-Weiss analysis and ionic radius indicating the Co2+ is in its high-spin state, the low-temperature M-H trends toward saturation at M_S = 1.0 uB/Co. We conclude that the field-induced state is a ferrimagnet, rather than a S = 1/2 ferromagnet. The unusual H-T phase diagram is discussed with reference to other metamagnets and Co(II) systems. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1304.5000v3-abstract-full').style.display = 'none'; document.getElementById('1304.5000v3-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 10 July, 2013; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 17 April, 2013; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> April 2013. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. B 88, 024403 (2013) [7 pages] </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1302.5746">arXiv:1302.5746</a> <span> [<a href="https://arxiv.org/pdf/1302.5746">pdf</a>, <a href="https://arxiv.org/format/1302.5746">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1088/0953-8984/25/32/326001">10.1088/0953-8984/25/32/326001 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Crystal structures of spin-Jahn-Teller ordered MgCr_2O_4 and ZnCr_2O_4 </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Kemei%2C+M+C">Moureen C. Kemei</a>, <a href="/search/?searchtype=author&query=Barton%2C+P+T">Phillip T. Barton</a>, <a href="/search/?searchtype=author&query=Moffitt%2C+S+L">Stephanie L. Moffitt</a>, <a href="/search/?searchtype=author&query=Gaultois%2C+M+W">Michael W. Gaultois</a>, <a href="/search/?searchtype=author&query=Kurzman%2C+J+A">Joshua A. Kurzman</a>, <a href="/search/?searchtype=author&query=Seshadri%2C+R">Ram Seshadri</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Kim%2C+Y">Young-II Kim</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1302.5746v2-abstract-short" style="display: inline;"> Magnetic ordering in the geometrically frustrated magnetic oxide spinels MgCr_2O_4 and ZnCr_2O_4 is accompanied by a structural change that helps relieve the frustration. Analysis of high-resolution synchrotron X-ray scattering reveals that the low-temperature structures are well described by a two-phase model of tetragonal I4_1/amd and orthorhombic Fddd symmetries. The Cr_4 tetrahedra of the pyro… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1302.5746v2-abstract-full').style.display = 'inline'; document.getElementById('1302.5746v2-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1302.5746v2-abstract-full" style="display: none;"> Magnetic ordering in the geometrically frustrated magnetic oxide spinels MgCr_2O_4 and ZnCr_2O_4 is accompanied by a structural change that helps relieve the frustration. Analysis of high-resolution synchrotron X-ray scattering reveals that the low-temperature structures are well described by a two-phase model of tetragonal I4_1/amd and orthorhombic Fddd symmetries. The Cr_4 tetrahedra of the pyrochlore lattice are distorted at these low-temperatures, with the Fddd phase displaying larger distortions than the I4_1/amd phase. The spin-Jahn-Teller distortion is approximately one order of magnitude smaller than is observed in first-order Jahn-Teller spinels such as NiCr_2O_4 and CuCr_2O_4. In analogy with NiCr_2O_4 and CuCr_2O_4, we further suggest that the precise nature of magnetic ordering can itself provide a second driving force for structural change. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1302.5746v2-abstract-full').style.display = 'none'; document.getElementById('1302.5746v2-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 5 March, 2013; <span class="has-text-black-bis has-text-weight-semibold">v1</span> submitted 22 February, 2013; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> February 2013. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1212.4744">arXiv:1212.4744</a> <span> [<a href="https://arxiv.org/pdf/1212.4744">pdf</a>, <a href="https://arxiv.org/format/1212.4744">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Strongly Correlated Electrons">cond-mat.str-el</span> <span class="tag is-small is-grey tooltip is-tooltip-top" data-tooltip="Superconductivity">cond-mat.supr-con</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.87.045124">10.1103/PhysRevB.87.045124 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Charge density wave fluctuations, heavy electrons, and superconductivity in KNi$_2$S$_2$ </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Neilson%2C+J+R">James R. Neilson</a>, <a href="/search/?searchtype=author&query=Llobet%2C+A">Anna Llobet</a>, <a href="/search/?searchtype=author&query=Wen%2C+J">Jiajia Wen</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=McQueen%2C+T+M">Tyrel M. McQueen</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1212.4744v1-abstract-short" style="display: inline;"> Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards, as they exhibit a wide range of technologically advantageous physical properties described by "many-body physics," including high-temperature superconductivity… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1212.4744v1-abstract-full').style.display = 'inline'; document.getElementById('1212.4744v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1212.4744v1-abstract-full" style="display: none;"> Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards, as they exhibit a wide range of technologically advantageous physical properties described by "many-body physics," including high-temperature superconductivity and heavy fermion behavior. Here, using high-resolution synchrotron X-ray diffraction and time-of-flight neutron scattering, we show that the isostructural mixed valence compound, KNi$_2$S$_2$, displays a number of highly unusual structural transitions, most notably the presence of charge density wave fluctuations that disappear on cooling. This behavior occurs without magnetic or charge order, in contrast to expectations based on all other known materials. Furthermore, the low-temperature electronic state of KNi$_2$S$_2$ is found to exhibit many characteristics of heavy-fermion behavior, including a heavy electron state ($m^*/m_e \sim$ 24), with a negative coefficient of thermal expansion, and superconductivity below $T_c$ = 0.46(2) K. In the potassium nickel sulfide, these behaviors arise in the absence of localized magnetism, and instead appear to originate in proximity to charge order. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1212.4744v1-abstract-full').style.display = 'none'; document.getElementById('1212.4744v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 19 December, 2012; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> December 2012. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Comments:</span> <span class="has-text-grey-dark mathjax">10 pages, 14 Figures</span> </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/1206.5760">arXiv:1206.5760</a> <span> [<a href="https://arxiv.org/pdf/1206.5760">pdf</a>, <a href="https://arxiv.org/format/1206.5760">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevB.86.054406">10.1103/PhysRevB.86.054406 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Spin-induced symmetry breaking in orbitally ordered NiCr_2O_4 and CuCr_2O_4 </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Shoemaker%2C+D+P">Daniel P. Shoemaker</a>, <a href="/search/?searchtype=author&query=Ribaud%2C+L">Lynn Ribaud</a>, <a href="/search/?searchtype=author&query=Kemei%2C+M+C">Moureen C. Kemei</a>, <a href="/search/?searchtype=author&query=Seshadri%2C+R">Ram Seshadri</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="1206.5760v1-abstract-short" style="display: inline;"> At room temperature, the normal oxide spinels NiCr_2O_4 and CuCr_2O_4 are tetragonally distorted and crystallize in the I4_1/amd space group due to cooperative Jahn-Teller ordering driven by the orbital degeneracy of tetrahedral Ni$^{2+}$ ($t_2^4$) and Cu$^{2+}$ ($t_2^5$). Upon cooling, these compounds undergo magnetic ordering transitions; interactions being somewhat frustrated for NiCr_2O_4 but… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1206.5760v1-abstract-full').style.display = 'inline'; document.getElementById('1206.5760v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="1206.5760v1-abstract-full" style="display: none;"> At room temperature, the normal oxide spinels NiCr_2O_4 and CuCr_2O_4 are tetragonally distorted and crystallize in the I4_1/amd space group due to cooperative Jahn-Teller ordering driven by the orbital degeneracy of tetrahedral Ni$^{2+}$ ($t_2^4$) and Cu$^{2+}$ ($t_2^5$). Upon cooling, these compounds undergo magnetic ordering transitions; interactions being somewhat frustrated for NiCr_2O_4 but not for CuCr_2O_4. We employ variable-temperature high-resolution synchrotron X-ray powder diffraction to establish that at the magnetic ordering temperatures there are further structural changes, which result in both compounds distorting to an orthorhombic structure consistent with the Fddd space group. NiCr_2O_4 exhibits additional distortion, likely within the same space group, at a yet-lower transition temperature of $T$ = 30 K. The tetragonal to orthorhombic structural transition in these compounds appears to primarily involve changes in NiO_4 and CuO_4 tetrahedra. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('1206.5760v1-abstract-full').style.display = 'none'; document.getElementById('1206.5760v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 25 June, 2012; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> June 2012. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Journal ref:</span> Phys. Rev. B 86, 054406 (2012) [9 pages] </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/cond-mat/0604259">arXiv:cond-mat/0604259</a> <span> [<a href="https://arxiv.org/pdf/cond-mat/0604259">pdf</a>, <a href="https://arxiv.org/ps/cond-mat/0604259">ps</a>, <a href="https://arxiv.org/format/cond-mat/0604259">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1103/PhysRevLett.98.107601">10.1103/PhysRevLett.98.107601 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Structure and dielectric response in the high $T_c$ ferroelectric Bi(Zn,Ti)O$_3$-PbTiO$_3$ solid solutions </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Grinberg%2C+I">Ilya Grinberg</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Dmowski%2C+W">Wojtek Dmowski</a>, <a href="/search/?searchtype=author&query=Mason%2C+S+E">Sara E. Mason</a>, <a href="/search/?searchtype=author&query=Wu%2C+H">Hui Wu</a>, <a href="/search/?searchtype=author&query=Davies%2C+P+K">Peter K. Davies</a>, <a href="/search/?searchtype=author&query=Rappe%2C+A+M">Andrew M. Rappe</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="cond-mat/0604259v1-abstract-short" style="display: inline;"> Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short, covalent Zn-O bonds, enabling favorable coupling between A-site and B-site displacements. This leads to large polarization, strong tetragonality and an elevated f… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('cond-mat/0604259v1-abstract-full').style.display = 'inline'; document.getElementById('cond-mat/0604259v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="cond-mat/0604259v1-abstract-full" style="display: none;"> Theoretical {\em ab initio} and experimental methods were used to investigate the $x$Bi(Zn,Ti)O$_3$-(1-$x$)PbTiO$_3$ (BZT-PT) solid solution. We find that hybridization between Zn 4$p$ and O 2$p$ orbitals allows the formation of short, covalent Zn-O bonds, enabling favorable coupling between A-site and B-site displacements. This leads to large polarization, strong tetragonality and an elevated ferroelectric to paraelectric phase transition temperature. nhomogeneities in local structure near the 90$^\circ$ domain boundaries can be deduced from the asymetric peak broadening in the neutron and x-ray diffraction spectra. These extrinsic effects make the ferroelectric to paraelectric phase transition diffuse in BZT-PT solid solutions. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('cond-mat/0604259v1-abstract-full').style.display = 'none'; document.getElementById('cond-mat/0604259v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 10 April, 2006; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> April 2006. </p> </li> <li class="arxiv-result"> <div class="is-marginless"> <p class="list-title is-inline-block"><a href="https://arxiv.org/abs/cond-mat/0509424">arXiv:cond-mat/0509424</a> <span> [<a href="https://arxiv.org/pdf/cond-mat/0509424">pdf</a>, <a href="https://arxiv.org/ps/cond-mat/0509424">ps</a>, <a href="https://arxiv.org/format/cond-mat/0509424">other</a>] </span> </p> <div class="tags is-inline-block"> <span class="tag is-small is-link tooltip is-tooltip-top" data-tooltip="Materials Science">cond-mat.mtrl-sci</span> </div> <div class="is-inline-block" style="margin-left: 0.5rem"> <div class="tags has-addons"> <span class="tag is-dark is-size-7">doi</span> <span class="tag is-light is-size-7"><a class="" href="https://doi.org/10.1063/1.2128049">10.1063/1.2128049 <i class="fa fa-external-link" aria-hidden="true"></i></a></span> </div> </div> </div> <p class="title is-5 mathjax"> Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations </p> <p class="authors"> <span class="search-hit">Authors:</span> <a href="/search/?searchtype=author&query=Grinberg%2C+I">Ilya Grinberg</a>, <a href="/search/?searchtype=author&query=Suchomel%2C+M+R">Matthew R. Suchomel</a>, <a href="/search/?searchtype=author&query=Davies%2C+P+K">P. K. Davies</a>, <a href="/search/?searchtype=author&query=Rappe%2C+A+M">Andrew M. Rappe</a> </p> <p class="abstract mathjax"> <span class="has-text-black-bis has-text-weight-semibold">Abstract</span>: <span class="abstract-short has-text-grey-dark mathjax" id="cond-mat/0509424v1-abstract-short" style="display: inline;"> Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy from the properties of the constituent cations. We find that the mole fraction of PbTiO$_3$ at MPB in Pb(B$'$B$''$)O$_3$-PbTiO$_3$, BiBO$_3$-PbTiO$_3$ and Bi(B… <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('cond-mat/0509424v1-abstract-full').style.display = 'inline'; document.getElementById('cond-mat/0509424v1-abstract-short').style.display = 'none';">▽ More</a> </span> <span class="abstract-full has-text-grey-dark mathjax" id="cond-mat/0509424v1-abstract-full" style="display: none;"> Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy from the properties of the constituent cations. We find that the mole fraction of PbTiO$_3$ at MPB in Pb(B$'$B$''$)O$_3$-PbTiO$_3$, BiBO$_3$-PbTiO$_3$ and Bi(B$'$B$''$)O$_3$-PbTiO$_3$ exhibits a linear dependence on the ionic size (tolerance factor) and the ionic displacements of the B-cations as found by density functional theory calculations. This dependence is due to competition between the local repulsion and A-cation displacement alignment interactions. Inclusion of first-principles displacement data also allows accurate prediction of transiton temperatures at the MPB. The obtained structure-property correlations are used to predict morphotropic phase boundaries and transition temperatures in as yet unsynthesized solid solutions. <a class="is-size-7" style="white-space: nowrap;" onclick="document.getElementById('cond-mat/0509424v1-abstract-full').style.display = 'none'; document.getElementById('cond-mat/0509424v1-abstract-short').style.display = 'inline';">△ Less</a> </span> </p> <p class="is-size-7"><span class="has-text-black-bis has-text-weight-semibold">Submitted</span> 15 September, 2005; <span class="has-text-black-bis has-text-weight-semibold">originally announced</span> September 2005. </p> <p class="comments is-size-7"> <span class="has-text-black-bis has-text-weight-semibold">Comments:</span> <span class="has-text-grey-dark mathjax">Accepted for publication in J. Appl. Phys</span> </p> </li> </ol> <div class="is-hidden-tablet">  <span class="help" style="display: inline-block;"><a href="https://github.com/arXiv/arxiv-search/releases">Search v0.5.6 released 2020-02-24</a>  </span> </div> </div> </main> <footer> <div class="columns is-desktop" role="navigation" aria-label="Secondary">  <div class="column"> <div class="columns"> <div class="column"> <ul class="nav-spaced"> <li><a href="https://info.arxiv.org/about">About</a></li> <li><a href="https://info.arxiv.org/help">Help</a></li> </ul> </div> <div class="column"> <ul class="nav-spaced"> <li> <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" class="icon filter-black" role="presentation"><title>contact arXiv</title><desc>Click here to contact arXiv</desc><path d="M502.3 190.8c3.9-3.1 9.7-.2 9.7 4.7V400c0 26.5-21.5 48-48 48H48c-26.5 0-48-21.5-48-48V195.6c0-5 5.7-7.8 9.7-4.7 22.4 17.4 52.1 39.5 154.1 113.6 21.1 15.4 56.7 47.8 92.2 47.6 35.7.3 72-32.8 92.3-47.6 102-74.1 131.6-96.3 154-113.7zM256 320c23.2.4 56.6-29.2 73.4-41.4 132.7-96.3 142.8-104.7 173.4-128.7 5.8-4.5 9.2-11.5 9.2-18.9v-19c0-26.5-21.5-48-48-48H48C21.5 64 0 85.5 0 112v19c0 7.4 3.4 14.3 9.2 18.9 30.6 23.9 40.7 32.4 173.4 128.7 16.8 12.2 50.2 41.8 73.4 41.4z"/></svg> <a href="https://info.arxiv.org/help/contact.html"> Contact</a> </li> <li> <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" class="icon filter-black" role="presentation"><title>subscribe to arXiv mailings</title><desc>Click here to subscribe</desc><path d="M476 3.2L12.5 270.6c-18.1 10.4-15.8 35.6 2.2 43.2L121 358.4l287.3-253.2c5.5-4.9 13.3 2.6 8.6 8.3L176 407v80.5c0 23.6 28.5 32.9 42.5 15.8L282 426l124.6 52.2c14.2 6 30.4-2.9 33-18.2l72-432C515 7.8 493.3-6.8 476 3.2z"/></svg> <a href="https://info.arxiv.org/help/subscribe"> Subscribe</a> </li> </ul> </div> </div> </div>   <div class="column"> <div class="columns"> <div class="column"> <ul class="nav-spaced"> <li><a href="https://info.arxiv.org/help/license/index.html">Copyright</a></li> <li><a href="https://info.arxiv.org/help/policies/privacy_policy.html">Privacy Policy</a></li> </ul> </div> <div class="column sorry-app-links"> <ul class="nav-spaced"> <li><a href="https://info.arxiv.org/help/web_accessibility.html">Web Accessibility Assistance</a></li> <li> <p class="help"> <a class="a11y-main-link" href="https://status.arxiv.org" target="_blank">arXiv Operational Status <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 256 512" class="icon filter-dark_grey" role="presentation"><path d="M224.3 273l-136 136c-9.4 9.4-24.6 9.4-33.9 0l-22.6-22.6c-9.4-9.4-9.4-24.6 0-33.9l96.4-96.4-96.4-96.4c-9.4-9.4-9.4-24.6 0-33.9L54.3 103c9.4-9.4 24.6-9.4 33.9 0l136 136c9.5 9.4 9.5 24.6.1 34z"/></svg></a><br> Get status notifications via <a class="is-link" href="https://subscribe.sorryapp.com/24846f03/email/new" target="_blank"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 512 512" class="icon filter-black" role="presentation"><path d="M502.3 190.8c3.9-3.1 9.7-.2 9.7 4.7V400c0 26.5-21.5 48-48 48H48c-26.5 0-48-21.5-48-48V195.6c0-5 5.7-7.8 9.7-4.7 22.4 17.4 52.1 39.5 154.1 113.6 21.1 15.4 56.7 47.8 92.2 47.6 35.7.3 72-32.8 92.3-47.6 102-74.1 131.6-96.3 154-113.7zM256 320c23.2.4 56.6-29.2 73.4-41.4 132.7-96.3 142.8-104.7 173.4-128.7 5.8-4.5 9.2-11.5 9.2-18.9v-19c0-26.5-21.5-48-48-48H48C21.5 64 0 85.5 0 112v19c0 7.4 3.4 14.3 9.2 18.9 30.6 23.9 40.7 32.4 173.4 128.7 16.8 12.2 50.2 41.8 73.4 41.4z"/></svg>email</a> or <a class="is-link" href="https://subscribe.sorryapp.com/24846f03/slack/new" target="_blank"><svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 448 512" class="icon filter-black" role="presentation"><path d="M94.12 315.1c0 25.9-21.16 47.06-47.06 47.06S0 341 0 315.1c0-25.9 21.16-47.06 47.06-47.06h47.06v47.06zm23.72 0c0-25.9 21.16-47.06 47.06-47.06s47.06 21.16 47.06 47.06v117.84c0 25.9-21.16 47.06-47.06 47.06s-47.06-21.16-47.06-47.06V315.1zm47.06-188.98c-25.9 0-47.06-21.16-47.06-47.06S139 32 164.9 32s47.06 21.16 47.06 47.06v47.06H164.9zm0 23.72c25.9 0 47.06 21.16 47.06 47.06s-21.16 47.06-47.06 47.06H47.06C21.16 243.96 0 222.8 0 196.9s21.16-47.06 47.06-47.06H164.9zm188.98 47.06c0-25.9 21.16-47.06 47.06-47.06 25.9 0 47.06 21.16 47.06 47.06s-21.16 47.06-47.06 47.06h-47.06V196.9zm-23.72 0c0 25.9-21.16 47.06-47.06 47.06-25.9 0-47.06-21.16-47.06-47.06V79.06c0-25.9 21.16-47.06 47.06-47.06 25.9 0 47.06 21.16 47.06 47.06V196.9zM283.1 385.88c25.9 0 47.06 21.16 47.06 47.06 0 25.9-21.16 47.06-47.06 47.06-25.9 0-47.06-21.16-47.06-47.06v-47.06h47.06zm0-23.72c-25.9 0-47.06-21.16-47.06-47.06 0-25.9 21.16-47.06 47.06-47.06h117.84c25.9 0 47.06 21.16 47.06 47.06 0 25.9-21.16 47.06-47.06 47.06H283.1z"/></svg>slack</a> </p> </li> </ul> </div> </div> </div>  </div> </footer> <script src="https://static.arxiv.org/static/base/1.0.0a5/js/member_acknowledgement.js"></script> </body> </html>

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