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First-Principles Calculation of Force Constants and Full Phonon Dispersions

Published online by Cambridge University Press:  01 January 1992

Siqing Wei  and
M. Y. Chou
Siqing Wei
Affiliation:
Georgia Institute of Technology, School of Physics, Atlanta, GA 30332-0430
M. Y. Chou
Affiliation:
Georgia Institute of Technology, School of Physics, Atlanta, GA 30332-0430
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Abstract

We calculated the real-space force constants and full phonon dispersion curves for elemental semiconductors (silicon and germanium) under the local-density approximation with the Hellmann-Feynman forces. The force constants are obtained through super- cell calculations for planar displacements in three different symmetry directions. From these real-space force constants the dynamical matrix for an arbitrary wave vector in the Brillouin zone can be constructed. The procedure is simple in concept and requires no complicated computer programing. It is also possible in principle to handle the anharmonic effects.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 641
Copyright
Copyright © Materials Research Society 1993

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References

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