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

TL;DR

This study uses a parameter-free Hubbard model combined with LDA calculations to accurately predict the insulating, antiferromagnetic, and undimerized ground state of halogen-bridged Ni compounds, aligning with experimental observations.

Contribution

It introduces a comprehensive, parameter-free theoretical approach that successfully predicts key electronic and magnetic properties of halogen-bridged Ni compounds, improving upon previous models.

Findings

Correctly predicts band-gap energy and magnetic ground state.

Reproduces insulating and undimerized ground state in Ni compounds.

Accurately models dimerization and insulating behavior in PtX compounds.

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.