TY - JOUR
T1 - Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6
AU - Chang, Tay Rong
AU - Jeng, Horng Tay
AU - Hsue, Chen Shiung
N1 - Funding Information:
This work was supported by the National Science Council of Taiwan and Academia Sinica .
PY - 2011/1
Y1 - 2011/1
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cpc.2010.08.016
DO - 10.1016/j.cpc.2010.08.016
M3 - Article
AN - SCOPUS:78149357739
VL - 182
SP - 93
EP - 95
JO - Computer Physics Communications
JF - Computer Physics Communications
SN - 0010-4655
IS - 1
ER -