Specific heat and orbital moment of CoO from first-principles atomistic calculations

TL;DR

This study uses first-principles calculations to analyze the electronic structure, magnetic properties, and specific heat of CoO, achieving agreement with experimental data and providing insights into its insulating behavior.

Contribution

First-principles atomistic calculations of CoO's electronic structure, magnetic properties, and thermodynamics, including temperature-dependent specific heat.

Findings

Orbital moment of 1.42 μ_B contributes 35% to total magnetic moment.

Calculated specific heat matches experimental data.

CoO remains insulating regardless of distortions or magnetic order.

Abstract

We have for the first time calculated low-energy electronic structure both in paramagnetic and magnetic state as well as zero-temperature properties and thermodynamics. We consistently described magnetic properties of CoO in agreement with its insulating ground state. The orbital moment of 1.42 mu_B gives 35 contribution to the total moment of 4.04 mu_B at T =0 K. We have calculated from this low-energy electronic structure the temperature dependence of the specific heat being in nice agreement with experimental data. In our approach CoO is an insulator independently on distortions and the magnetic order.