Variation of the LDA+U method appropriate to f-state localization: Application to magneto-optical properties
Makaleler > Tam Makale · 2000
Yazarlar: DL Price, BR Cooper, SP Lim, İbrahim AVGIN
PHYSICAL REVIEW B, SCI Expanded İndekslerine Giren Dergi, Uluslararası, 2000, cilt 61, ss 9867-9870
Özet
A variation of the local density approximation (LDA) + U method, appropriate for application to cerium f-state localization, and its implementation within a full-potential linear muffin-tin orbital method is described. The method, functionally similar to the self-interaction-corrected-pseudopotential method, is applied to a calculation of the optical conductivity and ground-state magnetic moments of the compounds CeSb and CeTe. We also briefly discuss application of the method to the equilibrium volume of fee plutonium, giving about 94% of the experimental volume, a significant improvement over LDA results. We find that the off-diagonal conductivity of CeSb (which gives the magneto-optical behavior) agrees well with experiment, suggesting that the method correctly captures essential aspects of the electron correlation. The optical conductivity and ground-state moment of CeTe, however, show poorer agreement with experiment than for CeSb.