期刊
PHILOSOPHICAL MAGAZINE
卷 86, 期 12, 页码 1713-1752出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786430500504048
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This contribution reviews an ab initio two-step procedure to determine exchange interactions, spin-wave spectra, and thermodynamic properties of itinerant magnets. In the first step, the self-consistent electronic structure of a system is calculated for a collinear spin structure at zero temperature. In the second step, parameters of an effective classical Heisenberg Hamiltonian are determined using the magnetic force theorem and the one-electron Green functions. The Heisenberg Hamiltonian and methods of statistical physics are employed in subsequent evaluation of magnon dispersion laws, spin-wave stiffness constants, and Curie/Neel temperatures. The applicability of the developed scheme is illustrated by selected properties of various systems such as transition and rare-earth metals, disordered alloys including diluted magnetic semiconductors, ultrathin films, and surfaces. A comparison to other ab initio approaches is presented as well.
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