TY - JOUR
T1 - First-principles comparison of the cubic and tetragonal phases of Mo3Sb7
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.
UR - http://hdl.handle.net/10754/561722
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261411001126
UR - http://www.scopus.com/inward/record.url?scp=79952360669&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.01.070
DO - 10.1016/j.cplett.2011.01.070
M3 - Article
SN - 0009-2614
VL - 504
SP - 148
EP - 152
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -