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

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.
 [1] ;  [1] ;  [2] ;  [2]
  1. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 35; Journal ID: ISSN 0953-8984
IOP Publishing
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Defect Physics (CDP)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; full potential; phase shifts; spin–orbit coupling; relativistic effects; single-site scattering; Green’s function; Krein’s theorem
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1260847