Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
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arXiv
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866910829424672768 |
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| author | Saito, Hiroto Koretsune, Takashi |
| author_facet | Saito, Hiroto Koretsune, Takashi |
| contents | 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 $\mathrm{L1_0}$ $\mathrm{FePt}$ and $\mathrm{FeNi}$, 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 $10~[\mathrm{μeV}/f.u.]$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_16331 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions Saito, Hiroto Koretsune, Takashi Materials Science 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 $\mathrm{L1_0}$ $\mathrm{FePt}$ and $\mathrm{FeNi}$, 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 $10~[\mathrm{μeV}/f.u.]$. |
| title | Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions |
| topic | Materials Science |
| url | https://arxiv.org/abs/2402.16331 |