Magnetism of chromia

TL;DR

This study uses first-principles calculations to analyze the electronic structure and magnetism of chromia, revealing that its magnetic properties are dominated by direct exchange and accurately predicting its Neel temperature and electronic characteristics.

Contribution

It provides a detailed first-principles analysis of chromia's magnetism, including the role of direct exchange and accurate predictions of magnetic and electronic properties.

Findings

Magnetism in Cr2O3 is dominated by direct exchange.

Calculated Neel temperature agrees well with experiments.

Band gap is of the Mott-Hubbard type.

Abstract

The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic configurations are very well fitted by the Heisenberg Hamiltonian with strong exchange interaction with two nearest neighbors and additional weak interaction up to the fifth neighbor shell. These energies are insensitive to the position of the oxygen states, indicating that magnetism in Cr2O3 is dominated by direct exchange. The Neel temperature is calculated using the pair-cluster approximation for localized quantum spins of magnitude 3/2. Very good agreement with experiment is found for all properties including the equilibrium volume, spectral density, local magnetic moment, band gap, and the Neel temperature for the values of U and J that are close to those obtained within the constrained occupation method. The band gap is of the Mott-Hubbard type.