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A Method for the Determination of Real-Space Interatomic Force-Constants.

Published online by Cambridge University Press:  01 January 1992

Andrew A. Quong ,
Amy Y. Liu  and
Barry M. Klein
Andrew A. Quong
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375
Amy Y. Liu
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375
Barry M. Klein
Affiliation:
Physics Department, University of California, Davis CA 95616
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Abstract

We present a method for the self-consistent determination of inter-atomic force-constants. Using non-local ab-initio pseudopotentials to represent the ion-electron interaction and linear response theory to calculate the self-consistent change in the electron density, we are able to calculate the dynamical matrices at arbitrary points in the Brillouin zone. Diagonalization of the dynamical matrix yields phonon eigenvectors and eigenvalues, and fourier inversion yields the real-space interatomic force-constants. We present numerical results for the phonon-dispersion of a variety of metals.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 43
Copyright
Copyright © Materials Research Society 1993

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References

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