title: 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.
authors.affiliation: Department of physics, Carnegie Mellon University, PA, USA.
authors.forename: Xianglin
authors.initials: X
authors.lastname: Liu
authors.forename: Yang
authors.initials: Y
authors.lastname: Wang
authors.forename: Markus
authors.initials: M
authors.lastname: Eisenbach
authors.forename: G
authors.initials: G
authors.lastname: Malcolm Stocks