The electronic structures of quasi-one-dimensional ferrimagnetic Ca 3Co2O6 are investigated using the generalized gradient approximation (GGA) as well as the GGA plus on-site Coulomb interaction (GGA+U) scheme. GGA+U calculations reveal that the interchain ferrimagnetic Ca3Co2O6 is a Mott-Hubbard insulator rather than a metal given from GGA. In addition, we found an on-site U induced 3z2-r2 orbital ordering on Copri sublattice which drives the intrachain ferromagnetic coupling along c-axis. Our findings suggest that strong electron-electron correlation plays an important role in Ca3Co 2O6.
All Science Journal Classification (ASJC) codes
- 物理與天文學 (全部)