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The self‐consistent symmetrized OPW method with an application to crystalline selenium
Author(s) -
Boehm Juhani Von,
Krusius Peter
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080307
Subject(s) - selenium , trigonal crystal system , plane wave , plane (geometry) , group (periodic table) , crystal (programming language) , energy (signal processing) , crystal structure , chemistry , computational chemistry , physics , materials science , mathematics , crystallography , quantum mechanics , geometry , computer science , organic chemistry , programming language
A review of the nonrelativistic self‐consistent symmertrized orthogonalized‐plane‐wave ( SCSOPW ) method used for determining electronic energy bands in periodic solids is given. Working equations based on the full use of group theory at all stages are presented for elemental crystals. As an example the method is applied to the trigonal selenium crystal.