Self-consistent green function approach for calculation of electronic structure in transition metals

We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of one-site approximation and the self-consistent quasiparticle wave function basis set obtained from the solution of the Schrödinger eq...

Full description

Saved in:
Bibliographic Details
Published in:Physical review letters 2002-09, Vol.89 (12), p.126402-126402, Article 126402
Main Authors: Zein, N E, Antropov, V P
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
ELECTRONIC STRUCTURE
GREEN FUNCTION
TRANSITION ELEMENTS
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of one-site approximation and the self-consistent quasiparticle wave function basis set obtained from the solution of the Schrödinger equation with a nonlocal potential. We analyze several sets of skeleton diagrams as generating functionals for the Green function self-energy, including GW and fluctuating exchange sets. Calculations for Fe and Ni revealed stronger energy dependence of the effective interaction and self-energy of the d electrons near the Fermi level compared to s and p electron states.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.89.126402