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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
