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The influence of lattice dynamics on the electronic spectrum of CoSb3 skutterudite

Abstract

The behavior of electronic bands with temperature was studied in CoSb3 skutterudite by means of quantum molecular dynamics simulation. By averaging electronic band structure along the molecular-dynamic trajectory it was found that thermal motion of ions leads to the decrease of direct and indirect gaps with the increase of temperature. This explains the observed effect of band convergence in CoSb3, and good quantitative agreement with experimental results was obtained. The convergence effect was also found for relative positions of valence bands, emphasizing that thermoelectric properties not only of n-type material, but also of p-type are affected. The results show that thermal vibrations of ions are greatly affect electronic spectrum of CoSb3.

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Publication details

The article was received on 09 Aug 2017, accepted on 12 Sep 2017 and first published on 12 Sep 2017


Article type: Paper
DOI: 10.1039/C7TC03603E
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    The influence of lattice dynamics on the electronic spectrum of CoSb3 skutterudite

    P. Korotaev and A. Yanilkin, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC03603E

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