Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

Jiji Thomas Joseph Pulikkotil, Husam N. Alshareef, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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.
Original languageEnglish (US)
Pages (from-to)54-57
Number of pages4
JournalChemical Physics Letters
Volume514
Issue number1-3
DOIs
StatePublished - Sep 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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