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    First-principles comparison of the cubic and tetragonal phases of Mo3Sb7

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    Type
    Article
    Authors
    Nazir, Safdar
    Auluck, Sushil V.
    Pulikkotil, Jiji Thomas Joseph
    Singh, Nirpendra cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2011-03
    Permanent link to this record
    http://hdl.handle.net/10754/561722
    
    Metadata
    Show full item record
    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.
    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.2011.01.070
    Publisher
    Elsevier BV
    Journal
    Chemical Physics Letters
    DOI
    10.1016/j.cplett.2011.01.070
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.cplett.2011.01.070
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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