Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
1997-09-04
Phys. Rev. B 54, N8, 5309 (1996)
Physics
Condensed Matter
Strongly Correlated Electrons
formatted using LaTeX2e, graphicx and geometry packages
Scientific paper
The electronic structure of the perovskite LaCoO$_3$ for different spin states of Co ions was calculated in the LDA+U approach. The ground state was found to be a nonmagnetic insulator with Co ions in a low-spin state. Somewhat higher in energy we found two intermediate-spin states followed by a high-spin state at significantly higher energy. The calculation results show that Co 3$d$ states of $t_{2g}$ symmetry form narrow bands which could easily localize whilst $e_g$ orbitals, due to their strong hybridization with the oxygen 2$p$ states, form a broad $\sigma^*$ band. With the increase of temperature which is simulated by the corresponding increase of the lattice parameter, the transition from the low- to intermediate-spin states occurs. This intermediate-spin (occupation $t_{2g}^5e_g^1$) can develop an orbital ordering which can account for the nonmetallic nature of LaCoO$_3$ at 90 K$<$T$<$500 K. Possible explanations of the magnetic behavior and gradual insulating-metal transition are suggested.
Anisimov Vladimir I.
Ezhov Yu. S.
Khomskii Daniel I.
Korotin Michael A.
Sawatzky George. A.
No associations
LandOfFree
Intermediate-spin state and properties of LaCoO_3 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Intermediate-spin state and properties of LaCoO_3, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Intermediate-spin state and properties of LaCoO_3 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-328523