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

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

2010-06-17

arxiv.org/abs/1006.3460v1

Phys. Rev. B 82, 184430, (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

23 pages, 7 figures

Scientific paper

10.1103/PhysRevB.82.184430

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.

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