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The Electronic Structure of the Alkaline‐Earth Oxides. II. Crystalline Cluster Approach Formalism
Author(s) -
Lobatch V. A.,
Sobolev A. B.,
Rubin I. R.
Publication year - 1990
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.2221600113
Subject(s) - alkaline earth metal , formalism (music) , valence (chemistry) , cluster (spacecraft) , scattering , electronic structure , materials science , magnesium , oxide , chemical physics , inorganic chemistry , computational physics , physics , condensed matter physics , molecular physics , chemistry , optics , computer science , metallurgy , quantum mechanics , metal , art , musical , visual arts , programming language
Crystalline cluster approach based on the multliple scattering technique is discussed within the context of its precision to reproduce the valence band top in oxides insulators. Possible types of boundary conditions are analysed. Detailed calculations are presented for the magnesium oxide.