Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

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

doi:10.1016/j.cplett.2011.08.018

Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

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

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	54-57
Number of pages	4
Journal	Chemical Physics Letters
Volume	514
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.08.018
State	Published - Sep 2011

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2011.08.018

Cite this

@article{90bf850ff7ca4afd8688372d04ab7f4c,

title = "Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12",

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. {\textcopyright} 2011 Elsevier B.V. All rights reserved.",

author = "Pulikkotil, {Jiji Thomas Joseph} and Alshareef, {Husam N.} and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01",

year = "2011",

month = sep,

doi = "10.1016/j.cplett.2011.08.018",

language = "English (US)",

volume = "514",

pages = "54--57",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

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 -

Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

Abstract

Bibliographical note

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this