Towards an understanding of the electronic structure of mott-insulating transition metal oxides
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 187–194, 13/20 March 1993
How to Cite
Mei, C. and Smith, V. H. (1993), Towards an understanding of the electronic structure of mott-insulating transition metal oxides. Int. J. Quantum Chem., 48: 187–194. doi: 10.1002/qua.560480821
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 14 MAR 1993
Due to suggestions that Self Interaction Corrections (SIC), gradient corrections, and short-range electron–electron interactions in the Local (Spin) Density Approximation (L(S)DA) scheme may significantly influence the computed electronic structure for the Mott-insulating (MI) transition metal oxides (TMOS), a comparative study has been made of Hartree Fock (HF) and L(S)DA computations for NiO. Since HF lacks electronic correlation, it overestimates band width (in conductors) and/or band gaps (in insulators). It gives the band gap for NiO two times larger than that in experiment, while LSDA gives the gap one order of magnitude smaller than the experimental value. We demonstrate that the HF results are consistent with some previously believed to be well-understood experiments, while the L(S)DA results are not. It is suggested that HF may offer a better reference state for the development of a LSDA scheme. © 1993 John Wiley & Sons, Inc.