Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

Handle URI:
http://hdl.handle.net/10754/561861
Title:
Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12
Authors:
Pulikkotil, Jiji Thomas Joseph; Alshareef, Husam N. ( 0000-0001-5029-2142 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Materials Science and Engineering Program; Physical Sciences and Engineering (PSE) Division; Functional Nanomaterials and Devices Research Group; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier
Journal:
Chemical Physics Letters
Issue Date:
Sep-2011
DOI:
10.1016/j.cplett.2011.08.018
Type:
Article
ISSN:
00092614
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorPulikkotil, Jiji Thomas Josephen
dc.contributor.authorAlshareef, Husam N.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:32:43Zen
dc.date.available2015-08-03T09:32:43Zen
dc.date.issued2011-09en
dc.identifier.issn00092614en
dc.identifier.doi10.1016/j.cplett.2011.08.018en
dc.identifier.urihttp://hdl.handle.net/10754/561861en
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.en
dc.publisherElsevieren
dc.titleEffects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12en
dc.typeArticleen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentFunctional Nanomaterials and Devices Research Groupen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalChemical Physics Lettersen
kaust.authorPulikkotil, Jiji Thomas Josephen
kaust.authorAlshareef, Husam N.en
kaust.authorSchwingenschlögl, Udoen
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