Prediction of an undimerized, insulating, antiferromagnetic ground-state in halogen-bridged linear-chain Ni compounds
arXiv:cond-mat/9507104 · doi:10.1103/PhysRevB.52.R6975
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.
11 RevTex pages and three ps figures. Paper accepted by PRB Rapid Comm