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

Safdar Nazir; Sushil V. Auluck; Jiji Thomas Joseph Pulikkotil; Nirpendra Singh; Udo Schwingenschlögl

doi:10.1016/j.cplett.2011.01.070

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

Safdar Nazir, Sushil V. Auluck, Jiji Thomas Joseph Pulikkotil, Nirpendra Singh, Udo Schwingenschlögl

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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.

Original language	English (US)
Pages (from-to)	148-152
Number of pages	5
Journal	Chemical Physics Letters
Volume	504
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2011.01.070
State	Published - Mar 2011

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KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.01.070

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title = "First-principles comparison of the cubic and tetragonal phases of Mo3Sb7",

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. {\textcopyright} 2011 Elsevier B.V. All rights reserved.",

author = "Safdar Nazir and Auluck, {Sushil V.} and Pulikkotil, {Jiji Thomas Joseph} and Nirpendra Singh and Udo Schwingenschl{\"o}gl",

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AU - Nazir, Safdar

AU - Auluck, Sushil V.

AU - Pulikkotil, Jiji Thomas Joseph

AU - Singh, Nirpendra

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2011/3

Y1 - 2011/3

N2 - 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.

AB - 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.

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DO - 10.1016/j.cplett.2011.01.070

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VL - 504

SP - 148

EP - 152

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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