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dc.contributor.authorNazir, Safdar
dc.contributor.authorAuluck, Sushil V.
dc.contributor.authorPulikkotil, Jiji Thomas Joseph
dc.contributor.authorSingh, Nirpendra
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:03:08Z
dc.date.available2015-08-03T09:03:08Z
dc.date.issued2011-03
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2011.01.070
dc.identifier.urihttp://hdl.handle.net/10754/561722
dc.description.abstractUsing ab initio density functional based methods, we study the normal metal state properties of the ∼3 K Mo3Sb7 superconductor, in its high temperature cubic and low temperature tetragonal structures. Although the density of states at the Fermi energy is reasonably high in both structures, our calculations unequivocally show that there exists no long range magnetic ordering in this system. We also address the optical properties of the compound. The magnetism in Mo3Sb7 is studied by fixed spin moment calculations, which yield a shallow non-magnetic minimum, thus inferring propensity to a magnetic instability. © 2011 Elsevier B.V. All rights reserved.
dc.publisherElsevier BV
dc.titleFirst-principles comparison of the cubic and tetragonal phases of Mo3Sb7
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentMaterials Science and Engineering Program
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalChemical Physics Letters
dc.contributor.institutionDepartment of Physics, Indian Institute of Technology, Kanpur 208016, India
kaust.personNazir, Safdar
kaust.personPulikkotil, Jiji Thomas Joseph
kaust.personSingh, Nirpendra
kaust.personSchwingenschlögl, Udo


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