期刊
PHYSICAL REVIEW B
卷 61, 期 13, 页码 8906-8912出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.8906
关键词
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We present a method to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self-energy. The analog of local force theorem in the density-functional theory is proven for highly correlated systems. The expressions for effective exchange parameters, Dzialoshinskii-Moriya interaction, and magnetic anisotropy are derived. The first-principles calculations of magnetic excitation spectrum for ferromagnetic iron, with the local correlation effects from the numerically exact QMC scheme, are presented.
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