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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, George Malcolm

doi:10.1088/0953-8984/28/35/355501

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

Journal Article · Thu Jul 07 00:00:00 EDT 2016 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/28/35/355501· OSTI ID:1271893

Liu, Xianglin ^[1]; Wang, Yang ^[1]; Eisenbach, Markus ^[2]; Stocks, George Malcolm ^[2]

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.

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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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Cited by: 9 works

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

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