Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
arxiv(2024)
摘要
Magnetocrystalline anisotropy, a crucial factor in magnetic properties and
applications like magnetoresistive random-access memory, often requires
extensive k-point mesh in first-principles calculations. In this study, we
develop a Wannier orbital tight-binding model incorporating crystal and spin
symmetries and utilize time-reversal symmetry to divide magnetization
components. This model enables efficient computation of magnetocrystalline
anisotropy. Applying this method to L1_0 FePt and
FeNi, we calculate the dependence of the anisotropic energy on
k-point mesh size, chemical potential, spin-orbit interaction, and
magnetization direction. The results validate the practicality of the models to
the energy order of 10 [μ eV/f.u.].
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