Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6 Original Research Article

The electronic structures of quasi-one-dimensional ferrimagnetic Ca3Co2O6 are investigated using the generalized gradient approximation (GGA) as well as the GGA plus on-site Coulomb interaction (image) scheme. image 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 image 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 Ca3Co2O6.