Linear-scaling total-energy calculations with the tight-binding Korringa-Kohn-Rostoker Green function method
نویسندگان
چکیده
منابع مشابه
The 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 کاملSurface-state scattering by adatoms on noble metals: Ab initio calculations using the Korringa-Kohn-Rostoker Green function method
When surface-state electrons scatter at perturbations, such as magnetic or nonmagnetic adatoms or clusters on surfaces, an electronic resonance, localized at the adatom site, can develop below the bottom of the surface-state band for both spin channels. In the case of adatoms, these states have been found very recently in scanning tunneling spectroscopy experiments for the Cu 111 and Ag 111 sur...
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 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 کاملTheory 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 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: Philosophical Magazine
سال: 2008
ISSN: 1478-6435,1478-6443
DOI: 10.1080/14786430802406256