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Abstract

First-principles calculations are reported which illustrate that for those actinide compounds where the 5f electrons are sufficiently delocalized, energy band theory based upon the local spin-density approximation (LSDA) describes the optical and magneto-optical spectra reasonably well. Examples which we examine in detail are URhAl and UFe(2). The delocalized LSDA approach meets limitations for those actinide compounds, where the electrons in the correlated 5f shell are nearly localized. Just as in the case of lanthanide compounds having localized 4f electrons, a satisfactory description of the optical spectra could be obtained by using a generalization of the LSDA, in which explicitly f-electron Coulomb correlations are taken into account (LSDA+U approach). A third group consist of compounds in which the 5f electrons are neither fully delocalized nor localized, but have experimentally been classified as quasilocalized. The suitable theoretical approach to such compounds is yet to be resolved. The Pu monochalcogenides are further considered and the optical spectrum of PuTe discussed.

Additional information

Authors: OPPENEER P M, University of Technology, Max-Planck Research Group on the Theory of Complex and Correlated Electron Systems, Dresden (DE);PERLOV A Y, University of Technology, Max-Planck Research Group on the Theory of Complex and Correlated Electron Systems, Dresden (DE);ANTONOV V N, University of Technology, Max-Planck Research Group on the Theory of Complex and Correlated Electron Systems, Dresden (DE);YARESKO A N, University of Technology, Max-Planck Research Group on the Theory of Complex and Correlated Electron Systems, Dresden (DE);KRAFT T, University of Technology, Max-Planck Research Group on the Theory of Complex and Correlated Electron Systems, Dresden (DE);BROOKS M S S, JRC Karlsruhe (DE)
Bibliographic Reference: Paper presented: Actinides '97, Baden-Baden (DE), 21-26 September 1997
Availability: Available from (1) as Paper EN 41186 ORA
Record Number: 199810334 / Last updated on: 1998-03-09
Category: PUBLICATION
Original language: en
Available languages: en
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