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American Physical Society, Physical review B, 16(76)

DOI: 10.1103/physrevb.76.165120

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Ising-type behavior in the antiferromagnetic phase ofBaCoO3from first principles

Journal article published in 2007 by V. Pardo, P. Blaha ORCID, R. Laskowski, D. Baldomir, J. Castro, K. Schwarz, J. E. Arias
This paper is available in a repository.
This paper is available in a repository.

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Abstract

Electronic structure calculations were performed on the compound BaCoO3. A-type antiferromagnetism is predicted as a ground state, with a very small Néel temperature, consistent with experiment. The insulating behavior of the compound needs symmetry breaking and occurs via an in-chain orbital ordering. The origin of this orbital ordering is explained. A large value of the orbital angular momentum is estimated, with the z axis being the easy direction for the magnetization. A large, Ising-type, magnetocrystalline anisotropy is calculated for this quasi-one-dimensional compound, consistent with the collinear magnetic structure predicted.