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Microscopic calculations of phonons in polarizable-ion approach

1992; American Physical Society; Volume: 69; Issue: 1 Linguagem: Inglês

10.1103/physrevlett.69.108

1092-0145

O. V. Ivanov, E. G. Maksimov,

Machine Learning in Materials Science

The Gordon-Kim electron gas model is generalized to include a dipole polarization of the ions. The expression for the total energy of ionic crystals is derived including its polarization part. The frequencies of LO and TO phonons at the \ensuremath{\Gamma} point are calculated. Good agreement with experimental data for a number of alkali halides is obtained.