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Bond Orbital Model for Tetrahedral Semiconductors on the Base of Molecular Parameters. Covalent Crystals and Perturbative Treatment of Partially Ionic Semiconductors
Author(s) -
Dyachkov P. N.,
Levin A. A.
Publication year - 1977
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220800233
Subject(s) - cndo/2 , tetrahedron , ionic bonding , semiconductor , valence bond theory , covalent bond , molecular orbital , valence (chemistry) , base (topology) , materials science , chemistry , molecular physics , atomic physics , physics , crystallography , ion , molecule , quantum mechanics , mathematics , mathematical analysis
A new version of the BOM is proposed on the base of the CNDO procedure. The standard values of the molecular integrals describing a wide range of molecular systems are used. The method allows to calculate the valence band structure, some features of the interband transitions, and the cohesive energies of crystals in accordance with the experiment and with no adjustable parameters. Correlations between the bond orders in the isoelectronic series and some properties of the semiconductors such as the bond lengths, cohesive energies, and the hole effective masses are obtained.