Prediction of an undimerized, insulating, antiferromagnetic ground state in halogen-bridged linear-chain Ni compounds
- 1 September 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 52 (10) , R6975-R6978
- https://doi.org/10.1103/physrevb.52.r6975
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.Keywords
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