Electronic structure and magnetic properties of selected UTX compounds: LDA + U approach
In: Journal of physics. Condensed matter (Print), Jg. 16 (2004), Heft 37, S. 6675-6684
Online
academicJournal
- print, 26 ref
Zugriff:
We present calculations of a set of UTX compounds (where T is a transition metal and X is a p element) in the framework of density functional theory applying the LSDA + U exchange-correlation energy functional. As the parameters U and J for these compounds are not known, we varied them in effort to reproduce experimental uranium magnetic moments. Using the obtained electronic structures we discuss the magnetism and the effects of hybridization. Our results are in improved agreement with experimental findings.
Titel: |
Electronic structure and magnetic properties of selected UTX compounds: LDA + U approach
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Autor/in / Beteiligte Person: | RUSZ, Jan ; DIVIS, Martin |
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Zeitschrift: | Journal of physics. Condensed matter (Print), Jg. 16 (2004), Heft 37, S. 6675-6684 |
Veröffentlichung: | Bristol: Institute of Physics, 2004 |
Medientyp: | academicJournal |
Umfang: | print, 26 ref |
ISSN: | 0953-8984 (print) |
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