Ab-initio determination of the localized/delocalized f-manifold in UPd_2Al_3
| Autor: | R. Tyer, Zdzislawa Szotek, Walter Temmerman, Leon Petit, Axel Svane |
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| Jazyk: | angličtina |
| Rok vydání: | 2003 |
| Předmět: |
Physics
Condensed matter physics Strongly Correlated Electrons (cond-mat.str-el) Fermi level Ab initio General Physics and Astronomy FOS: Physical sciences Electron Electronic structure Ion Delocalized electron symbols.namesake Condensed Matter - Strongly Correlated Electrons Density of states symbols Density functional theory Condensed Matter::Strongly Correlated Electrons |
| Popis: | The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and delocalized U f electrons, in agreement with experimental evidence. We observe significant difference in electronic structure between UPd_2Al_3 and the previously studied UPt_3 compound. Even though a trend towards localization exists in UPt_3, the total energies and the density of states at the Fermi level favor a groundstate with localized f^1, rather than f^2 U ions. |
| Databáze: | OpenAIRE |
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