Self-consistent Green function approach for calculations of electronic structure in transition metals

Details Self-consistent Green function approach for calculations of electronic structure in transition metals Self-consistent Green function approach for calculations of electronic structure in transition metals

2002-02-26

arxiv.org/abs/cond-mat/0202483v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevLett.89.126402

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.

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