Quasiharmonic approximation model in the theory of pseudopotentials

1Zakarian, DA, 1Kartuzov, VV, 1Khachatrian, AV
1I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Kyiv
Dopov. Nac. akad. nauk Ukr. 2016, 4:55-61
Section: Materials Science
Language: Russian

Within the harmonic approximation, a model describing the anharmonic effects related to thermal vibrations of the lattice is proposed. The dependence of the lattice parameters on the temperature through the energy of the electron-ion system, which is calculated in the second order of perturbation theory, is determined.

Keywords: energy of an electron-ion system, energy of thermal vibrations of a crystal, lattice parameter
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