A full-potential approach to the relativistic single-site Green's function
- Carnegie Mellon Univ., Pittsburgh, PA (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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 study, 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. Lastly, 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.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Defect Physics (CDP)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1271893
- Alternate ID(s):
- OSTI ID: 1260847
- Journal Information:
- Journal of Physics. Condensed Matter, Vol. 28, Issue 35; ISSN 0953-8984
- Publisher:
- IOP PublishingCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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