Abstract
The electronic structures of the narrow band systems and are studied using the generalized gradient approximation (GGA) and local-density approximation (LDA)+U method. GGA fails in reproducing the insulating nature of and the correct magnetic ordering of The LDA+U method improves the GGA results in both of the above contexts through the enhancement in the orbital polarization. These results are compared with those for the wider band system and more itinerant system The problems of GGA and LDA+U in predicting the ground-state magnetic ordering of will also be discussed.
- Received 22 October 1997
DOI:https://doi.org/10.1103/PhysRevB.58.6831
©1998 American Physical Society