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dc.contributor.authorPulikkotil, Jiji Thomas Joseph
dc.contributor.authorAlshareef, Husam N.
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:32:43Z
dc.date.available2015-08-03T09:32:43Z
dc.date.issued2011-09
dc.identifier.citationPulikkotil, J. J., Alshareef, H. N., & Schwingenschlögl, U. (2011). Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12. Chemical Physics Letters, 514(1-3), 54–57. doi:10.1016/j.cplett.2011.08.018
dc.identifier.issn00092614
dc.identifier.doi10.1016/j.cplett.2011.08.018
dc.identifier.urihttp://hdl.handle.net/10754/561861
dc.description.abstractFirst-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.
dc.publisherElsevier BV
dc.titleEffects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentFunctional Nanomaterials and Devices Research Group
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemical Physics Letters
kaust.personPulikkotil, Jiji Thomas Joseph
kaust.personAlshareef, Husam N.
kaust.personSchwingenschlögl, Udo


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