Variation of the LDA+U method appropriate to f-state localization: Application to magneto-optical properties


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Price D., Cooper B., Lim S., Avgin İ.

PHYSICAL REVIEW B, cilt.61, ss.9867-9870, 2000 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 61 Konu: 15
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1103/physrevb.61.9867
  • Dergi Adı: PHYSICAL REVIEW B
  • Sayfa Sayıları: 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.