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Math. Comput. Appl. 2000, 5(1), 41-48; doi:10.3390/mca5010041

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

Department of Physics, Baku State University, Z.Khalilov St., 23, 370073 Baku, AZERBAIJAN
Published: 1 April 2000
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Abstract

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.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Kasumov, B.M. Electron Subsystem Microscobic Modeling of Multiatomic Crystals: The Software Pacage “scppband”. Math. Comput. Appl. 2000, 5, 41-48.

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