AB initio modeling of electron subsystem of multiatomic crystals: Software packageBaba Gasimov (pp. 87-94)
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, pseu- dopotential method, total energy calculation.