Regensburg 2025 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

MA: Fachverband Magnetismus

MA 15: Poster I

MA 15.43: Poster

Tuesday, March 18, 2025, 10:00–12:30, P1

Angle-resolved calculation of magnetocrystalline anisotropy using symmetry-adapted Wannier functions — •Hiroto Saito and Takashi Koretsune — Tohoku University, Sendai, Japan

Magnetocrystalline anisotropy is one of the most fundamental physical quantities that determine the properties of magnetic materials. However, since its value is often very small, dense k-mesh is needed to accurately calculate it using first-principles calculations. We have previously developed a method to calculate magnetocrystalline anisotropy with high precision and low computational cost by constructing a Wannier tight-binding model that incorporates both crystal and spin symmetries, and by using the time-reversal-symmetry operation to separate the magnetization and spin-orbit interaction [1, 2].

Recently, a systematic approach for generating a complete set of symmetry-adapted multipole bases has been developed to describe the electronic degrees of freedom in crystals [3]. In this study, we apply this method to demonstrate that symmetry-adapted Wannier Hamiltonians for magnetic materials can be expanded using multipole bases. This finding highlights the feasibility of constructing symmetry-based effective models directly from first-principles calculations. As a practical application, we report the calculation results of the magnetic anisotropy of anomalous Hall conductivity.

[1] T. Koretsune, Comput. Phys. Commun. 285, 108645 (2023).

[2] H. Saito et al., Comput. Phys. Commun. 305, 109325 (2024).

[3] H. Kusunose et al., Phys. Rev. B 107, 195118 (2023).

Keywords: Density functional theory; Wannier functions; Multipoles; Magnetocrystalline anisotropy