Abstract
Using the LDA+U method (where LDA is local-density approximation) we show that a separate treatment of and electrons on transition-metal sites as localized and itinerant, respectively, gives an appropriate description for the band structure of LaM perovskites (M=Ti–Cu) and systematically improves results of the local-spin-density approximation (LSDA) for the ground-state and single-electron excited-state properties. The analysis is based on comparison with experimental magnetic, optical, and photoemission data. Parameters of the effective Coulomb interaction estimated for electrons and a role of screening are discussed. The present approach accounts well for the insulating natures of , , and , for which the LSDA predicts metallic states. Changes of the LSDA band structure for and are almost negligible due to the very efficient screening of on-site interactions by electrons. © 1996 The American Physical Society.
- Received 10 November 1995
DOI:https://doi.org/10.1103/PhysRevB.53.7158
©1996 American Physical Society