Prediction of an undimerized, insulating, antiferromagnetic ground-state in halogen-bridged linear-chain Ni compounds

V. I. Anisimov; R. C. Albers; J. M. Wills; M. Alouani; J. W. Wilkins

doi:10.1103/physrevb.52.r6975

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Prediction of an undimerized, insulating, antiferromagnetic ground-state in halogen-bridged linear-chain Ni compounds

V. I. Anisimov·R. C. Albers·J. M. Wills·M. Alouani·J. W. Wilkins

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Abstract

A parameter-free, mean-field, multi-orbital Hubbard model with nonspherical Coulomb and exchange interactions, implemented around all-electron local-density approximation (LDA) calculations, correctly predicts the band-gap energy, the absence of dimerization, and the antiferromagnetic ground state of halogen-bridged linear-chain Ni compounds. This approach also reproduces the insulating ground state and dimerization in PtX linear-chain compounds in agreement with experiment and previous calculations. Three "ps" figures are included at the end of the RevTex file and compressed using uufiles.

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V. I. Anisimov, R. C. Albers, J. M. Wills, M. Alouani, J. W. Wilkins. 1995-07-24. Prediction of an undimerized, insulating, antiferromagnetic ground-state in halogen-bridged linear-chain Ni compounds. https://doi.org/10.1103/physrevb.52.r6975

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