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The electronic structures of cesium chloride type intermetallic compounds I. Preliminary energy bands of β'AuZn and β'NiAl
Author(s) -
Johnson K. H.,
Connolly J. W. D.
Publication year - 2009
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.560040745
Subject(s) - nial , intermetallic , electronic structure , caesium , chemistry , electronic band structure , plane wave , condensed matter physics , alloy , atomic physics , materials science , metallurgy , inorganic chemistry , computational chemistry , physics , optics
A systematic theoretical investigation of the electronic structures of intermetallic compounds having the cesium chloride type crystal structure has been undertaken. The relativistic Korringa‐Kohn‐Rostoker (KKR) method of energy band theory has been applied to β'AuZn, yielding preliminary results which are in semiquantitative agreement with the measured optical properties. Preliminary energy bands for β'NiAl, obtained by the nonrelativistic Augmented‐Plane‐Wave (APW) technique, are also discussed.