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

Area of Science:

• Condensed Matter Physics
• Quantum Mechanics
• Materials Science

Background:

• Accurate calculation of electronic structure is crucial for understanding material properties.
• Transition metals exhibit complex electronic behaviors due to localized d electrons.

Purpose of the Study:

• To develop a self-consistent approach for calculating the many-body Green function in transition metals.
• To investigate the electronic properties of d electrons in transition metals.

Main Methods:

• Utilizing a one-site approximation.
• Employing a self-consistent quasiparticle wave function basis set derived from the Schrödinger equation with a nonlocal potential.
• Analyzing skeleton diagrams (GW, fluctuating exchange) for Green function self-energy.

Main Results:

• Demonstrated a novel self-consistent method for Green function calculations.
• Observed a significantly stronger energy dependence for d electrons near the Fermi level in Fe and Ni.
• Highlighted differences in energy dependence between d, s, and p electron states.

Conclusions:

• The developed approach provides a robust framework for studying electron correlations in transition metals.
• The findings underscore the unique electronic behavior of d electrons in these materials.