Self-consistent Green function approach for calculations of electronic structure in transition metals
| Autor: | N. E. Zein, Vladimir Antropov |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2002 |
| Předmět: |
Physics
Strongly Correlated Electrons (cond-mat.str-el) Condensed matter physics Fermi level FOS: Physical sciences General Physics and Astronomy Electronic structure Electron Schrödinger equation symbols.namesake Condensed Matter - Strongly Correlated Electrons Transition metal Quantum mechanics Quasiparticle symbols Wave function Basis set |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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