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Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory

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Shaltaf, R. [UCL] Durgun, E. Raty, J. -Y. Ghosez, Ph. Gonze, Xavier [UCL]

The dynamical, dielectric, and elastic properties of GeTe, a ferroelectric material in its low-temperature rhombohedral phase, have been investigated using first-principles density functional theory. We report the electronic energy bands, phonon-dispersion curves, electronic and low-frequency dielectric tensors, infrared reflectivity, Born effective charges, and elastic and piezoelectric tensors and compare them with the existing theoretical and experimental results, as well as with similar quantities available for other ferroelectric materials, when appropriate.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2008
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 78, no. 20, p. 205203 (2008)
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
Links
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Bibliographic reference Shaltaf, R. ; Durgun, E. ; Raty, J. -Y. ; Ghosez, Ph. ; Gonze, Xavier. Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory. In: Physical review. B, Condensed matter and materials physics, Vol. 78, no. 20, p. 205203 (2008)
Permanent URL http://hdl.handle.net/2078.1/36195