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- W2888012953 abstract "We present a real-space pseudopotential method for calculating magnetocrystalline anisotropy within relativistic density-functional theory. The spin-orbit interaction, a fundamental origin of magnetocrystalline anisotropy, is incorporated with norm-conserving pseudopotentials expressed on a real-space grid. We demonstrate the utility of our method by calculating the magnetocrystalline anisotropy constant, ${K}_{1}$, of ${mathrm{YCo}}_{5}$, which is a prototype compound with large ${K}_{1}$. Our calculated ${K}_{1}$ agrees with previous theoretical work. We show that our formalism also works for describing magnetocrystalline anisotropy in other transition-metal compounds, such as ${mathrm{Mn}}_{2}mathrm{Ga}$ and FeNi, which have modest values for ${K}_{1}$. Our real-space pseudopotential method is well suited for a parallel computing environment and is an efficacious approach to solving the relativistic Kohn-Sham equations, which include spin-orbit effects as well as noncollinear magnetism." @default.
- W2888012953 created "2018-08-31" @default.
- W2888012953 creator A5011317797 @default.
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- W2888012953 date "2018-08-24" @default.
- W2888012953 modified "2023-10-17" @default.
- W2888012953 title "Real-space pseudopotential method for calculating magnetocrystalline anisotropy" @default.
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- W2888012953 doi "https://doi.org/10.1103/physrevmaterials.2.084411" @default.
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