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

作者：Liu Xianglin^*; Wang Yang; Eisenbach Markus; Stocks G Malcolm

来源：Journal of Physics: Condensed Matter , 2016, 28(35): 355501.

DOI：10.1088/0953-8984/28/35/355501

• full potential
• phase shifts
• spin-orbit coupling
• relativistic effects
• single-site scattering
• Green's function
• Krein's theorem

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.

• 出版日期2016-9-7