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Electronic structure and lattice dynamics in the FeSb3 skutterudite from density functional theory
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics.
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF. KTH, Centres, SeRC - Swedish e-Science Research Centre.ORCID iD: 0000-0003-4341-5663
KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF. KTH, Centres, SeRC - Swedish e-Science Research Centre. Uppsala University, Sweden.ORCID iD: 0000-0001-7788-6127
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 1, 014303Article in journal (Refereed) Published
Abstract [en]

We have performed density functional calculations of the electronic structure and lattice dynamics of the binary skutterudite FeSb3. We find that the ground state of FeSb3 is a near half-metallic ferromagnet with T-c = 175 K. Furthermore, we find that FeSb3 is softer than CoSb3 based on an analysis of the relation of the elastic constants and the shape of the phonon density of states in the two systems, which is in agreement with experimental observation. Based on these observations we find it plausible that FeSb3 will have a lower thermal conductivity than CoSb3. Additionally, our calculations indicate that FeSb3 may be stable towards decomposition into FeSb2 and Sb. Furthermore, for ferromagnetic FeSb3 we obtain real-valued phonon frequencies and also a c44 greater than zero, indicating that the system is mechanically as well as dynamically stable.

Place, publisher, year, edition, pages
2015. Vol. 91, no 1, 014303
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-161140DOI: 10.1103/PhysRevB.91.014303ISI: 000349125800001Scopus ID: 2-s2.0-84921033461OAI: oai:DiVA.org:kth-161140DiVA: diva2:796615
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research
Note

QC 20150319

Available from: 2015-03-19 Created: 2015-03-09 Last updated: 2017-12-04Bibliographically approved

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Bergqvist, LarsDelin, Anna

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