Self-consistent Green function approach for calculations of electronic structure in transition metals
Abstract
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 the one-site approximation and the self-consistent quasiparticle wave function basis set, obtained from the solution of the Schrodinger 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. Their relative contribution to the electronic structure in 3d-metals was identified. 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. Reasonable agreement with experimental results is obtained.
Keywords
Cite
@article{arxiv.cond-mat/0202483,
title = {Self-consistent Green function approach for calculations of electronic structure in transition metals},
author = {N. E. Zein and V. P. Antropov},
journal= {arXiv preprint arXiv:cond-mat/0202483},
year = {2009}
}