Title of article :
AB INITIO MODELING OF ELECTRON SUBSYSTEM OF MULTIATOMIC CRYSTALS: SOFTWARE PACKAGE
Author/Authors :
GASIMOV, BABA Qafqaz University, Azerbaijan
Abstract :
A software package developed by the author is based on concepts of microscopic solid state theory and provides ab initio calculation of some fundamental aspects of multiatomic crystals. Results for BaTiO3, PbMoO4, and GeTe are in good agreement with available published experimental data.
Keywords :
numerical modelling , band structure calculation , ferroelectric phase transition , pseudopotential method , total energy calculation
Journal title :
TWMS Journal of Pure and Applied Mathematics
Journal title :
TWMS Journal of Pure and Applied Mathematics
