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.
| Original language | English |
|---|---|
| Article number | 355501 |
| Journal | Journal of Physics Condensed Matter |
| Volume | 28 |
| Issue number | 35 |
| DOIs | |
| State | Published - Jul 7 2016 |
Funding
This work has been sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division (M.E. and the later work of G.M.S) and by the Center for Defect Physics, an Energy Frontier Research Center of the Office of Basic Energy Sciences of the U.S. Department of Energy.
Keywords
- Greens function
- Kreins theorem
- full potential
- phase shifts
- relativistic effects
- single-site scattering
- spinorbit coupling