Quasiharmonic approximation model in the theory of pseudopotentials

TitleQuasiharmonic approximation model in the theory of pseudopotentials
Publication TypeJournal Article
Year of Publication2016
AuthorsZakarian, DA, Kartuzov, VV, Khachatrian, AV
Abbreviated Key TitleDopov. Nac. akad. nauk Ukr.
SectionMaterials Science
Date Published4/2016

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.

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