A full-potential approach to the relativistic single-site Green's function
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.
Keywords
Cite
@article{arxiv.1601.04376,
title = {A full-potential approach to the relativistic single-site Green's function},
author = {Xianglin Liu and Yang Wang and Markus Eisenbach and G. Malcolm Stocks},
journal= {arXiv preprint arXiv:1601.04376},
year = {2016}
}
Comments
24 Pages