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

doi:10.1063/1.3402772

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

Department of Physics

Research output: Contribution to journal › Article › peer-review

68 Scopus citations

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 e_g 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 language	English
Article number	162508
Journal	Applied Physics Letters
Volume	96
Issue number	16
DOIs	https://doi.org/10.1063/1.3402772
State	Published - 19 Apr 2010

Bibliographical note

Funding Information:
J.L. gratefully acknowledges financial support from “One-hundred Talent Plan” of the Chinese Academy of Sciences. This work is supported by the National Basic Research Program of China (973 Program) Grant No. G2009CB929300 and the National Natural Science foundation of China under Grant Nos. 60521001 and 6077061. The work at NREL is supported by the U.S. DOE under Contract No. DE-AC36-08GO28308.

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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.",

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AU - Walsh, Aron

AU - Wei, Su Huai

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N2 - 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.

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Origin of antiferromagnetism in CoO: A density functional theory study

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