Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6

Tay-Rong Chang, Horng Tay Jeng, Chen Shiung Hsue

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)93-95
Number of pages3
JournalComputer Physics Communications
Volume182
Issue number1
DOIs
Publication statusPublished - 2011 Jan 1

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

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