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

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 $\text{LDA}+U$ 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.