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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

A parameter-free, mean-field, multiorbital Hubbard model with nonspherical Coulomb and exchange interactions, implemented around all-electron local-density-approximation 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.

Original languageEnglish
Pages (from-to)R6975-R6978
JournalPhysical Review B
Volume52
Issue number10
DOIs
Publication statusPublished - 1995
Externally publishedYes

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