Abstract
Magnetic structures and magnetocrystalline anisotropy of the Σ3[11̄0](111) grain boundary (GB) in ferromagnetic Fe are investigated by the first-principles full-potential linearized augmented plane-wave method including intra-atomic noncollinear magnetism. In breaking the spatial translation symmetry in a crystalline solid, the GB is found to give rise to a magnetic noncollinearity, where the magnetic moments at both sides of the GB orient at an angle of about 10° with respect to each other. Importantly, the presence of the GB enhances the magnetocrystalline anisotropy energy by one order of magnitude from its bulk value and may induce a pinning effect on the magnetization rotation or magnetic domain wall motion.
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