First-principles calculations of CrYN alloys find that a pseudogap in both spin channels and a steep DOS slope at the Fermi level correlate with higher Seebeck coefficients, with a maximum zT of 0.35 at 800 K.
Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN
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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.
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Observation of pseudogap in Cr_{1-x}Y_xN magnetic alloy and its impact on the Seebeck coefficient by ab-initio calculations
First-principles calculations of CrYN alloys find that a pseudogap in both spin channels and a steep DOS slope at the Fermi level correlate with higher Seebeck coefficients, with a maximum zT of 0.35 at 800 K.