UNSPECIFIED (2003) Korringa-Kohn-Rostoker nonlocal coherent-potential approximation. PHYSICAL REVIEW B, 67 (11). -. doi:10.1103/PhysRevB.67.115109

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Abstract

We introduce the Korringa-Kohn-Rostocker nonlocal coherent-potential approximation (KKR-NLCPA) for describing the electronic structure of disordered systems. The KKR-NLCPA systematically provides a hierarchy of improvements upon the widely used KKR-CPA approach and includes nonlocal correlations in the disorder configurations by means of a self-consistently embedded cluster. The KKR-NLCPA method satisfies all of the requirements for a successful cluster generalization of the KKR-CPA; it remains fully causal, becomes exact in the limit of large cluster sizes, reduces to the KKR-CPA for a single-site cluster, is straightforward to implement numerically, and enables the effects of short-range order upon the electronic structure to be investigated. In particular, it is suitable for combination with electronic density-functional theory to give an ab initio description of disordered systems. Future applications to charge correlation and lattice displacement effects in alloys, and spin fluctuations in magnets amongst others, are very promising. We illustrate the method by application to a simple one-dimensional model.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Journal or Publication Title:	PHYSICAL REVIEW B
Publisher:	AMERICAN PHYSICAL SOC
ISSN:	1098-0121
Official Date:	15 March 2003
Dates:	Date Event 15 March 2003 UNSPECIFIED
Volume:	67
Number:	11
Number of Pages:	9
Page Range:	-
DOI:	10.1103/PhysRevB.67.115109
Publication Status:	Published

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