A full-potential approach to the relativistic single-site Green's function

Area of Science:

• Solid State Physics
• Computational Materials Science

Background:

• Single-site scattering is crucial for multiple scattering theory (MST) and understanding electronic environments.
• Existing methods may not fully capture relativistic and full-potential effects.

Purpose of the Study:

• To introduce a novel formalism for calculating the relativistic full-potential single-site Green's function.
• To implement this formalism for computing single-site density of states and electron charge densities.
• To investigate relativistic and full-potential effects in specific elements.

Main Methods:

• Development of a new computational formalism for the Green's function.
• Implementation of the formalism to calculate electronic properties.
• Application of Krein's theorem for analysis.

Main Results:

• Successful calculation of relativistic full-potential single-site Green's functions.
• Accurate computation of single-site density of states and electron charge densities.
• Thorough investigation of relativistic and full-potential effects in Group V elements and noble metals.

Conclusions:

• The new formalism provides a robust tool for electronic structure calculations.
• The method accurately accounts for relativistic and full-potential effects.
• This work advances the capabilities of multiple scattering theory (MST).