First-principles comparison of the cubic and tetragonal phases of Mo3Sb7
Type
ArticleAuthors
Nazir, SafdarAuluck, Sushil V.
Pulikkotil, Jiji Thomas Joseph
Singh, Nirpendra

Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2011-03Permanent link to this record
http://hdl.handle.net/10754/561722
Metadata
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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.Citation
Nazir, S., Auluck, S., Pulikkotil, J. J., Singh, N., & Schwingenschlögl, U. (2011). First-principles comparison of the cubic and tetragonal phases of. Chemical Physics Letters, 504(4-6), 148–152. doi:10.1016/j.cplett.2011.01.070Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2011.01.070