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Lattice dynamics and specific heat of alpha-GeTe: Theoretical and experimental study

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Shaltaf, R. [UCL] Gonze, Xavier [UCL] Cardona, M. Kremer, René [UCL] Siegle, G.

We extend recent ab initio calculations of the electronic band structure and the phonon-dispersion relations of rhombohedral GeTe to calculations of the density of phonon states and the temperature-dependent specific heat. The results are compared to measurements of the specific heat. It is discovered that the specific heat depends on hole concentration, not only in the very low temperature region (Sommerfeld term) but also at the maximum of C-p/T-3 (around 16 K). To explain this phenomenon, we have performed ab initio lattice-dynamical calculations for GeTe rendered metallic through the presence of a heavy-hole concentration (p similar to 2x10(21) cm(-3)). They account for the increase observed in the maximum of C-p/T-3.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2009
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 79, no. 7, p. 075204 : 1-7 (2009)
Peer reviewed yes
Publisher Amer Physical Soc (College Pk)
issn 1098-0121
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Keywords ab initio calculations ; band structure ; germanium compounds ; hole density ; phonon dispersion relations ; semiconductor materials ; specific heat
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Bibliographic reference Shaltaf, R. ; Gonze, Xavier ; Cardona, M. ; Kremer, René ; Siegle, G.. Lattice dynamics and specific heat of alpha-GeTe: Theoretical and experimental study. In: Physical review. B, Condensed matter and materials physics, Vol. 79, no. 7, p. 075204 : 1-7 (2009)
Permanent URL http://hdl.handle.net/2078.1/35763