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Effects of short-range order on the electronic structure of disordered metallic systems

Derwyn A. Rowlands·Julie B. Staunton·Balazs L. Gyorffy·Ezio Bruno·Beniamino Ginatempo
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Abstract

For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely used to describe the electronic structure of disordered systems based upon a first-principles description of the crystal potential. However, as a single-site theory the KKR-CPA is unable to account for important environmental effects such as short-range order (SRO) in alloys and spin fluctuations in magnets, amongst others. Using the recently devised KKR-NLCPA (where NL stands for nonlocal), we show how to remedy this by presenting explicit calculations for the effects of SRO on the electronic structure of the bcc Cu_{50}Zn_{50} solid solution.

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Derwyn A. Rowlands, Julie B. Staunton, Balazs L. Gyorffy, Ezio Bruno, Beniamino Ginatempo. 2005-07-04. Effects of short-range order on the electronic structure of disordered metallic systems. https://doi.org/10.1103/physrevb.72.045101

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