Real-space pseudopotential method for calculating magnetocrystalline anisotropy

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.