Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6

Tay Rong Chang, Horng Tay Jeng, Chen Shiung Hsue

研究成果: Article同行評審

2 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)93-95
頁數3
期刊Computer Physics Communications
182
發行號1
DOIs
出版狀態Published - 2011 一月

All Science Journal Classification (ASJC) codes

  • 硬體和架構
  • 物理與天文學 (全部)

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