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Use of representative points of the Brillouin zone for the self‐consistent calculations of solids in the large unit cell approach
Author(s) -
Evarestov R. A.
Publication year - 1975
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.2220720213
Subject(s) - brillouin zone , bravais lattice , primitive cell , lattice (music) , molecule , lattice energy , unit (ring theory) , materials science , molecular physics , crystal structure , chemistry , chemical physics , condensed matter physics , crystallography , physics , quantum mechanics , mathematics , mathematics education , acoustics
For the self‐consistent (SC) calculation of solids an approach is suggested combining the “large unit cell” method with the theory of representative (special) pointsin the Brillouin zone. In the framework of the approach suggested the SC calculation of a solid can be realized by the self‐consistent methods developed for molecules. As an example cubic LiH, MgO, and KCl crystals are considered having face‐centered Bravais lattice. The SCCC (self‐consistent charge configuration) procedure used in molecular calculations is modified to be applicable for solids. Basing on the results obtained the character of the chemical bonding in the crystals considered is discussed.