Abstract
The Heisenberg model cannot uncritically be applied to itinerant-electron magnets, including those that show noncollinear order. Density functional theory is, therefore, generalized to apply to noncollinear itinerant-electron magnets. The appropriate Kohn-Sham equations are discussed and the total energy of Spiral Magnetic Order (SMO) is found to describe the ground states of those magnets that possess a high-moment to low-moment transition such as, e.g., INVAR. Concerning excited-states properties, the energy spectrum of transverse and longitudinal spin fluctuations can be estimated with the total energy of SMO and allows a determination of thermal properties of itinerant-electron magnets. As an example calculated results for bcc-Fe are discussed in detail and compared with experimental results. Furthermore, results for Co, Ni and FeCo are collected.
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Kübler, J. Noncollinear itinerant-electron magnets: ground- and excited states simulations. Hyperfine Interactions 128, 31–40 (2000). https://doi.org/10.1023/A:1012615111748
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DOI: https://doi.org/10.1023/A:1012615111748