Binding properties of 3d transition metals in a generalized density-functional theory
In: Physical review. B, Condensed matter, Jg. 48 (1993), Heft 7, S. 4259-4264
Online
academicJournal
- print, 25 ref
Zugriff:
In a preceding paper we have reported on band-gap corrections in semiconductors and insulators that were calculated within a generalized density-functional (GDF) theory. Similar to an earlier idea of Gunnarsson and Jones, we describe exchange and correlation effects by suitably modeled pair-correlation factors. They are subject to certain sum rules that ensure the absence of self-interaction in the electron-electron interaction integrals. The resulting exchange-correlation potential in the GDF-derived one-particle equations is «nonlocal» (NL), as distinct from its local-density approximation (LDA) analogue, which has so far almost exclusively been used in performing DF calculations on solids.
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Binding properties of 3d transition metals in a generalized density-functional theory
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Autor/in / Beteiligte Person: | FRITSCHE, L ; GU, Y. M |
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Zeitschrift: | Physical review. B, Condensed matter, Jg. 48 (1993), Heft 7, S. 4259-4264 |
Veröffentlichung: | Woodbury, NY; Woodbury, NY: American Institute of Physics, American Physical Society, 1993 |
Medientyp: | academicJournal |
Umfang: | print, 25 ref |
ISSN: | 0163-1829 (print) |
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