Korringa-Kohn-Rostoker nonlocal coherent-potential approximation

Article

关键词: ELECTRONIC-STRUCTURE;    TOTAL-ENERGY;    MODEL;    ALLOYS;   

DOI  :  10.1103/PhysRevB.67.115109

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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