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

S. Nazir, S. Auluck, J. J. Pulikkotil, N. Singh, U. Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

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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.

Original languageBritish English
Pages (from-to)148-152
Number of pages5
JournalChemical Physics Letters
Issue number4-6
StatePublished - 10 Mar 2011


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