Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 6, Issue 12, Pages 2483-2498Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2009.1309
Keywords
Korringa-Kohn-Rostoker Method; Full Potential KKR; Screened KKR
Categories
Funding
- MEXT, Japan [17064008]
- Grants-in-Aid for Scientific Research [17064008] Funding Source: KAKEN
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We review the recent development of the full-potential screened Koringa-Kohn-Rostoker (KKR) Green's function method. Although both the full potential KKR and screened KKR were proposed many years ago, their application to general situation has started only recently. Several important improvements that have been essential for this wide applicability are presented. As applications, we show the results of the calculation of the electric field gradients and electronic structure of the pyrite-type mixed crystals, Al/GaN interfaces and Fe/Cr/Fe multilayers.
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