期刊
PHYSICAL REVIEW B
卷 82, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.184430
关键词
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资金
- Swedish Research Council (VR)
- Swedish Foundation for Strategic Research (SSF)
- Goran Gustafsson Foundation for Research in Natural Sciences and Medicine
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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