We fit the parameters of the adiabatic bond charge model to both, phonon frequencies and atomic displacements obtained from first-principles calculations. In the case of GaAs the new version of the fit yields a much better agreement with experimental (neutron-scattering) data. In addition we show that the AlAs dispersion relations are correctly obtained within the mass approximation. The improvement of the model is obtained without adding new fitting parameters.

A FIRST-PRINCIPLES DERIVED PARAMETRIZATION FOR THE ADIABATIC BOND CHARGE MODEL

GIANNOZZI, Paolo
1995-01-01

Abstract

We fit the parameters of the adiabatic bond charge model to both, phonon frequencies and atomic displacements obtained from first-principles calculations. In the case of GaAs the new version of the fit yields a much better agreement with experimental (neutron-scattering) data. In addition we show that the AlAs dispersion relations are correctly obtained within the mass approximation. The improvement of the model is obtained without adding new fitting parameters.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11390/666948
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