The electronic structures of cesium chloride type intermetallic compounds I. Preliminary energy bands of β'AuZn and β'NiAl

Abstract

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 /?'AuZn, yielding preliminary results which are in semiquantitative agreement with the measured optical properties. Preliminary energy bands for B'NiAl, obtained by the nonrelativistic Augmented-Plane-Wave (APW) technique, are also discussed.