Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Functional Nanomaterials and Devices Research Group
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2011-09Permanent link to this record
http://hdl.handle.net/10754/561861
Metadata
Show full item recordAbstract
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.Publisher
Elsevier BVJournal
Chemical Physics Lettersae974a485f413a2113503eed53cd6c53
10.1016/j.cplett.2011.08.018