Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN

TL;DR

This study uses first-principles calculations to analyze how magnetic disorder and electron correlations influence the structural and thermodynamic properties of CrN, revealing pressure and temperature-induced transitions.

Contribution

It demonstrates the effectiveness of a supercell approach for magnetic disorder and highlights the importance of beyond-LDA+U methods for accurate predictions.

Findings

Magnetic disorder affects CrN's thermodynamics.

Electron correlations are crucial for accurate modeling.

Pressure and temperature induce structural and magnetic transitions.

Abstract

We use first-principles calculations to study the effect of magnetic disorder and electron correlations on the structural and thermodynamic properties of CrN. We illustrate the usability of a special quasirandom structure supercell treatment of the magnetic disorder by comparing with coherent potential approximation calculations and with a complementary magnetic sampling method. The need of a treatment of electron correlations effects beyond the local density approximation is proven by a comparison of LDA+U calculations of structural and electronic properties with experimental results. When magnetic disorder and strong electron correlations are taken into account simultaneously, pressure and temperature induced structural and magnetic transitions in CrN can be understood.