Electron Subsystem Microscobic Modeling of Multiatomic Crystals: The Software Pacage “scppband”

The software package "SCPPBAND" (Self-Consistent Pseudo-Potential BANDs) is developed with the purpose of consecutive realization of micfoscopic solid state theory concepts for the electron subsystem description of multiatomic crystals within the "ab initio" uniform approach and is applied for the fundamental characteristics desciption of the crystals of various classes: BaTiO₃ - perovskite - a representative of the wide-gap dielectrics, PbMoO₄ - crystal with a sheelite structure not being the object of consecutive microscopic calculation previously and GeTe - narrow-gap semiconductor-ferroelectric - a representative of A⁴B⁵ - group. The obtained results are in good agreement with availlable literary and experimental data.