• Title of article

    AB INITIO MODELING OF ELECTRON SUBSYSTEM OF MULTIATOMIC CRYSTALS: SOFTWARE PACKAGE

  • Author/Authors

    GASIMOV, BABA Qafqaz University, Azerbaijan

  • From page
    87
  • To page
    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 , pseudopotential method , total energy calculation
  • Journal title
    TWMS Journal of Pure and Applied Mathematics
  • Journal title
    TWMS Journal of Pure and Applied Mathematics
  • Record number

    2527698

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=2527698