Origin of antiferromagnetism in CoO: A density functional theory study

Hui Xiong Deng, Jingbo Li, Shu Shen Li, Jian Bai Xia, Aron Walsh, Su Huai Wei

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

We have investigated the origin of antiferromagnetism of CoO in the rocksalt structure using spin-polarized density functional theory calculations. We find that in the rocksalt structure, the superexchange interaction between the occupied and unoccupied eg states plays the dominant role, which leads to an antiferromagnetic ground state, but the system also has a strong direct exchange interaction between the partially occupied minority spin t2g states that leads to the unusual situation that the ferromagnetic phase is more stable than most antiferromagnetic configurations.

Original languageEnglish
Article number162508
JournalApplied Physics Letters
Volume96
Issue number16
DOIs
Publication statusPublished - 2010 Apr 19

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antiferromagnetism
density functional theory
minorities
interactions
ground state
configurations

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Deng, Hui Xiong ; Li, Jingbo ; Li, Shu Shen ; Xia, Jian Bai ; Walsh, Aron ; Wei, Su Huai. / Origin of antiferromagnetism in CoO : A density functional theory study. In: Applied Physics Letters. 2010 ; Vol. 96, No. 16.
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Origin of antiferromagnetism in CoO : A density functional theory study. / Deng, Hui Xiong; Li, Jingbo; Li, Shu Shen; Xia, Jian Bai; Walsh, Aron; Wei, Su Huai.

In: Applied Physics Letters, Vol. 96, No. 16, 162508, 19.04.2010.

Research output: Contribution to journalArticle

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AU - Wei, Su Huai

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