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

TL;DR

This paper introduces a new formalism for calculating the relativistic full-potential single-site Green's function, enabling detailed analysis of electronic environments and relativistic effects in materials.

Contribution

The paper presents a novel formalism for relativistic full-potential single-site Green's function calculation, improving accuracy in electronic structure analysis.

Findings

Relativistic effects significantly influence electronic properties in group V elements.

Full potential effects are crucial for accurate density of states calculations.

The method is rigorously tested and validated against theoretical expectations.

Abstract

One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site scattering itself is also appealing because it reveals the physical environment experienced by electrons around the scattering center. In this paper we demonstrate a new formalism to calculate the relativistic full-potential single-site Green's function. We implement this method to calculate the single-site density of states and electron charge densities. The code is rigorously tested and with the help of Krein's theorem, the relativistic effects and full potential effects in group V elements and noble metals are thoroughly investigated.