Conferences

Accounting for thermal effects in the framework of the pseudopotential

  

I. M. Frantsevich Institute for Problems of Materials Science of the NAS of Ukraine, Krzhizhanovsky str., 3, Kyiv, 03142, Ukraine
Mathematical Models and Computing Experiment in Material Science - Kiev: Frantsevich Institute for Problems of Materials Science NASU, 2015, #17
http://www.materials.kiev.ua/article/1489

Abstract

A modelby which, while remaining within theharmonic approximation, considerednon-harmoniceffects associated withthermal lattice vibrations. The dependence ofthe lattice parameters andforce constants of the temperature through the energy ofthe electron-ion system, which iscalculatedin second-order of perturbation theory.


ELECTRON–ION SYSTEM, QUASI-HARMONICAPPROXIMATION, THE FORCE CONSTANTS