First-principles comparison of the cubic and tetragonal phases of Mo 3Sb7

Handle URI:
http://hdl.handle.net/10754/561722
Title:
First-principles comparison of the cubic and tetragonal phases of Mo 3Sb7
Authors:
Nazir, Safdar; Auluck, Sushil V.; Pulikkotil, Jiji Thomas Joseph; Singh, Nirpendra ( 0000-0001-8043-0403 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Using 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier BV
Journal:
Chemical Physics Letters
Issue Date:
Mar-2011
DOI:
10.1016/j.cplett.2011.01.070
Type:
Article
ISSN:
00092614
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorNazir, Safdaren
dc.contributor.authorAuluck, Sushil V.en
dc.contributor.authorPulikkotil, Jiji Thomas Josephen
dc.contributor.authorSingh, Nirpendraen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:03:08Zen
dc.date.available2015-08-03T09:03:08Zen
dc.date.issued2011-03en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2011.01.070en
dc.identifier.urihttp://hdl.handle.net/10754/561722en
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.en
dc.publisherElsevier BVen
dc.titleFirst-principles comparison of the cubic and tetragonal phases of Mo 3Sb7en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
dc.contributor.institutionDepartment of Physics, Indian Institute of Technology, Kanpur 208016, Indiaen
kaust.authorNazir, Safdaren
kaust.authorPulikkotil, Jiji Thomas Josephen
kaust.authorSingh, Nirpendraen
kaust.authorSchwingenschlögl, Udoen
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