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First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2

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Verstraete, Matthieu J. [UCL] Gonze, Xavier [UCL]

Calcium fluoride is a prototypical very large band-gap material, with applications in far-ultraviolet optics. We study the electronic, dielectric, and vibrational properties of CaF2 from first principles, using density-functional theory. The phonon band structure is well reproduced with standard pseudopotentials, except for one optical T-1u mode near Gamma and X. However, the calculated dielectric properties are very poor. Improving the quality of the dielectric constants of the crystal requires a pseudopotential for Ca with additional semicore electrons. We perform a detailed analysis of the static and dynamical charges, as well as the interatomic force constants.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2003
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 68, no. 19, p. 195123:1-7 (2003)
Peer reviewed yes
Publisher American 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 Verstraete, Matthieu J. ; Gonze, Xavier. First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2. In: Physical review. B, Condensed matter and materials physics, Vol. 68, no. 19, p. 195123:1-7 (2003)
Permanent URL http://hdl.handle.net/2078.1/40618