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Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method

Publication ,  Journal Article
Ossowski, MM; Boyer, LL; Mehl, MJ; Stokes, HT
Published in: Physical Review B - Condensed Matter and Materials Physics
December 1, 2002

We apply a recently developed density-functional method based on localized densities to study electronic, structural, elastic, optical, and vibrational properties of α-Al1O3. Although our approach is generally less accurate than conventional band-structure methods, calculation of polarization, and related properties is greatly simplified and our results are in reasonably good agreement with experiment and other theoretical calculations. We also assign the symmetry of zone center and other high-symmetry phonon modes and calculate the variation of the zone-center mode frequencies as a function of wave vector direction.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

December 1, 2002

Volume

66

Issue

22

Start / End Page

2243021 / 2243029
 

Citation

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MLA
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Ossowski, M. M., Boyer, L. L., Mehl, M. J., & Stokes, H. T. (2002). Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics, 66(22), 2243021–2243029.
Ossowski, M. M., L. L. Boyer, M. J. Mehl, and H. T. Stokes. “Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method.” Physical Review B - Condensed Matter and Materials Physics 66, no. 22 (December 1, 2002): 2243021–29.
Ossowski MM, Boyer LL, Mehl MJ, Stokes HT. Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2002 Dec 1;66(22):2243021–9.
Ossowski, M. M., et al. “Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method.” Physical Review B - Condensed Matter and Materials Physics, vol. 66, no. 22, Dec. 2002, pp. 2243021–29.
Ossowski MM, Boyer LL, Mehl MJ, Stokes HT. Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2002 Dec 1;66(22):2243021–2243029.

Published In

Physical Review B - Condensed Matter and Materials Physics

ISSN

0163-1829

Publication Date

December 1, 2002

Volume

66

Issue

22

Start / End Page

2243021 / 2243029