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arXiv · 1601.04376

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

Xianglin Liu·Yang Wang·Markus Eisenbach·G. Malcolm Stocks
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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.

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Xianglin Liu, Yang Wang, Markus Eisenbach, G. Malcolm Stocks. 2016-01-18. A full-potential approach to the relativistic single-site Green's function. https://doi.org/10.1088/0953-8984/28/35/355501

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