Korringa-Kohn-Rostoker nonlocal coherent-potential approximation
نویسندگان
چکیده
منابع مشابه
Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation
We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. ...
متن کاملInvestigation of the nonlocal coherent-potential approximation
Recently the nonlocal coherent-potential approximation (NLCPA) has been introduced by Jarrell and Krishnamurthy for describing the electronic structure of substitutionally-disordered systems. The NLCPA provides systematic corrections to the widely used coherent-potential approximation (CPA) whilst preserving the full symmetry of the underlying lattice. Here an analytical and systematic numerica...
متن کاملThe Korringa-Kohn-Rostoker (KKR) Green Function Method I. Electronic Structure of Periodic Systems
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملAlgorithms for Korringa-Kohn-Rostoker electronic structure calculations in any Bravais lattice
We present some algorithms for improvements of band theory calculations based on the Korringa-KohnRostoker method and on the coherent potential approximation, in the cases of ordered metals and random alloys. The purpose of our work was to develop a code flexible enough to deal on equal footing with any lattice geometry. The algorithms proposed are designed to achieve an arbitrary accuracy and ...
متن کاملThe Korringa-Kohn-Rostoker (KKR) Green Function Method II. Impurities and Clusters in the Bulk and on Surfaces
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2003
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.67.115109