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The Energy Band Structure of Corundum
Author(s) -
Evarestov R. A.,
Ermoshkin A. N.,
Lovchikov V. A.
Publication year - 1980
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.2220990142
Subject(s) - corundum , electronic band structure , electronic structure , atomic physics , density of states , crystal (programming language) , molecular physics , materials science , valence (chemistry) , chemistry , condensed matter physics , computational chemistry , physics , mineralogy , organic chemistry , computer science , programming language
The energy band structure of corundum is investigated theoretically using the semiempirical Mulliken‐Rüdenberg method. A crystal potential is constructed basing on the self‐consistent effective atomic charges and electronic populations obtained within the framework of the method used. The connection of the energy bands with the atomic states of the constituent atoms is discussed. The valence band widths and the electronic density distribution appear to be in good agreement with experimental data.