2002/11/30 by D. A. Rowlands, D A Rowlands, J. B. Staunton +2 · 1 citation
Physics and Astronomy · #Advanced Condensed Matter Physics #Physics of Superconductivity and Magnetism #Quantum and electron transport phenomena #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.67.115109
Revised version
arxiv created 2003/01/16 · openalex publication_date 2003/03/17 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/29
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.