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Elastic Constants and Related Properties of the Group III-Nitrides

Published online by Cambridge University Press:  21 February 2011

Kwiseon Kim ,
Walter R. L. Lambrecht  and
B. Segall
Kwiseon Kim
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
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Abstract

The elastic constants of the Group-III nitrides, c-BN, AlN and GaN were calculated from first-principles using the full-potential linear muffin-tin orbital method and local density approximation. The relation between the elatic constants in zincblende and wurtzite is studied by means of a tensor coordinate transformation approach. The latter combined with a correction for the internal displacement of the rotated tetrahedra is found to provide good results for the C h 11C h 12 and C h 44 but not for C h 13 and C h 33. These two require explicit calculations involving distortions along the c-axis. The calculations also provide information on the transverse optical phonons. By deriving Keating model parameters we show that BN is much stiffer against bond-angle distortions than the other nitrides.

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References

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