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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 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.

Authors:
 [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:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); 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)
OSTI Identifier:
1271893
Alternate Identifier(s):
OSTI ID: 1260847
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 28; Journal Issue: 35; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Liu, Xianglin, Wang, Yang, Eisenbach, Markus, and Stocks, George Malcolm. A full-potential approach to the relativistic single-site Green's function. United States: N. p., 2016. Web. doi:10.1088/0953-8984/28/35/355501.
Liu, Xianglin, Wang, Yang, Eisenbach, Markus, & Stocks, George Malcolm. A full-potential approach to the relativistic single-site Green's function. United States. doi:10.1088/0953-8984/28/35/355501.
Liu, Xianglin, Wang, Yang, Eisenbach, Markus, and Stocks, George Malcolm. Thu . "A full-potential approach to the relativistic single-site Green's function". United States. doi:10.1088/0953-8984/28/35/355501. https://www.osti.gov/servlets/purl/1271893.
@article{osti_1271893,
title = {A full-potential approach to the relativistic single-site Green's function},
author = {Liu, Xianglin and Wang, Yang and Eisenbach, Markus and Stocks, George Malcolm},
abstractNote = {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.},
doi = {10.1088/0953-8984/28/35/355501},
journal = {Journal of Physics. Condensed Matter},
number = 35,
volume = 28,
place = {United States},
year = {2016},
month = {7}
}

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