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

N. E. Zein·V. P. Antropov
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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.

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N. E. Zein, V. P. Antropov. 2002-02-26. Self-consistent Green function approach for calculations of electronic structure in transition metals. https://doi.org/10.1103/physrevlett.89.126402

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