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Phys. Rev. B 61, 8625–8627 (2000)

Ab initio lattice dynamics of sapphire

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R. Heid
Institut für Theoretische Physik, Universität Regensburg, D-93049 Regensburg, Germany
Forschungszentrum Karlsruhe, Institut für Festkörperphysik, P.O. Box 3640, D-76021 Karlsruhe, Germany

D. Strauch
Institut für Theoretische Physik, Universität Regensburg, D-93049 Regensburg, Germany

K.-P. Bohnen
Forschungszentrum Karlsruhe, Institut für Festkörperphysik, P.O. Box 3640, D-76021 Karlsruhe, Germany

Received 29 October 1999; published in the issue dated 1 April 2000

Structural and lattice dynamical properties of sapphire are investigated within the framework of density-functional perturbation theory. We obtain weak anisotropies in the dielectric tensor and in the Born effective charges. The theoretical phonon dispersions are found to be in very satisfactory agreement with available experimental data.

© 2000 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.61.8625
DOI:
10.1103/PhysRevB.61.8625
PACS:
63.20.Dj, 71.15.Mb
 
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