Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca3Co2O6

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

doi:10.1016/j.cpc.2010.08.016

Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca₃Co₂O₆

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

Department of Physics

Research output: Contribution to journal › Article

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 Co_pri 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 language	English
Pages (from-to)	93-95
Number of pages	3
Journal	Computer Physics Communications
Volume	182
Issue number	1
DOIs	https://doi.org/10.1016/j.cpc.2010.08.016
Publication status	Published - 2011 Jan 1

All Science Journal Classification (ASJC) codes

Hardware and Architecture
Physics and Astronomy(all)

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10.1016/j.cpc.2010.08.016

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Chang, T-R., Jeng, H. T., & Hsue, C. S. (2011). Electronic structures of quasi-one-dimensional ferrimagnetic insulator Ca₃Co₂O₆. Computer Physics Communications, 182(1), 93-95. https://doi.org/10.1016/j.cpc.2010.08.016

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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.",

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