期刊
PHYSICAL REVIEW B
卷 96, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.144413
关键词
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资金
- Swedish Research Council (VR)
- KAW Foundation [2012.0031, 2013.0020]
- eSSENCE
- CEA-Enhanced Eurotalents
- FP7 Marie Sklodowska-Curie COFUND Programme [600382]
- Icelandic Research Fund [163048-052]
- Ministry of Education and Science of the Russian Federation [14.Y26.31.0015]
- Brazilian National Council for Scientific and Technological Development (CNPq), Brazil
- Brazilian Federal Agency for Support and Evaluation of Graduate Education (CAPES)
We show for a simple noncollinear configuration of the atomistic spins (in particular, where one spin is rotated by a finite angle in a ferromagnetic background) that the pairwise energy variation computed in terms of multiple-scattering formalism cannot be fully mapped onto a bilinear Heisenberg spin model even in the absence of spin-orbit coupling. The non-Heisenberg terms induced by the spin-polarized host appear in leading orders in the expansion of the infinitesimal angle variations. However, an E-g - T-2g symmetry analysis based on the orbital decomposition of the exchange parameters in bcc Fe leads to the conclusion that the nearest-neighbor exchange parameters related to the T-2g orbitals are essentially Heisenberg-like: they do not depend on the spin configuration, and can, in this case, be mapped onto a Heisenberg spin model even in extreme noncollinear cases.
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