TY - JOUR
T1 - Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12
AU - Pulikkotil, Jiji Thomas Joseph
AU - Alshareef, Husam N.
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2011/9
Y1 - 2011/9
N2 - First-principles density functional based electronic structure calculations are performed in order to clarify the influence of FeSb6 octahedral deformations on the structural and electronic structure properties of LaFe 4Sb12. Our results show that octahedral tiltings correlate with the band dispersions and, consequently, the band masses. While total energy variation points at an enhanced role of lattice anharmonicity, flat bands emerge from a redistribution of the electronic states. © 2011 Elsevier B.V. All rights reserved.
AB - First-principles density functional based electronic structure calculations are performed in order to clarify the influence of FeSb6 octahedral deformations on the structural and electronic structure properties of LaFe 4Sb12. Our results show that octahedral tiltings correlate with the band dispersions and, consequently, the band masses. While total energy variation points at an enhanced role of lattice anharmonicity, flat bands emerge from a redistribution of the electronic states. © 2011 Elsevier B.V. All rights reserved.
UR - http://hdl.handle.net/10754/561861
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261411009833
UR - http://www.scopus.com/inward/record.url?scp=80052921108&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.08.018
DO - 10.1016/j.cplett.2011.08.018
M3 - Article
SN - 0009-2614
VL - 514
SP - 54
EP - 57
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -