Name
Abstract | ||
|---|---|---|
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 (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 Ca3Co2O6. |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1016/j.cpc.2010.08.016 | Computer Physics Communications |
Keywords | Field | DocType |
First-principles calculations,Orbital ordering,Strong correlation | Coulomb,Ferromagnetism,Coupling,Generalized gradient,Ferrimagnetism,Metal,Insulator (electricity),Condensed matter physics,Mathematics | Journal |
Volume | Issue | ISSN |
182 | 1 | 0010-4655 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Tay-Rong Chang | 1 | 0 | 0.68 |
| Horng-Tay Jeng | 2 | 0 | 0.34 |
| Chen-Shiung Hsue | 3 | 1 | 1.45 |