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MA: Fachverband Magnetismus

MA 45: Computational Magnetism

MA 45.9: Vortrag

Freitag, 21. März 2025, 11:45–12:00, H18

First-Principles Study of Non-Collinear Magnets: Spin Models and Cluster Multipole Theory — •Juba Bouaziz^1,2, Takuya Nomoto³, and Ryotaro Arita^1,2,4 — ¹RCAST, University of Tokyo, Japan — ²CEMS, RIKEN (Wako), Japan — ³Tokyo Metropolitan University, Japan — ⁴Department of Physics, University of Tokyo, Japan

We present a computational approach for modeling complex non-collinear magnets using the cluster multipole (CMP) method [1] to determine symmetry-allowed magnetic configurations. The magnetic ground state is obtained by comparing the energies of candidate CMP solutions within a spin model Hamiltonian that includes isotropic exchange interactions, relativistic anisotropic terms, and higher-order biquadratic interactions. The parameters of the spin model are systematically calculated using the magnetic force theorem from the paramagnetic reference state [2]. This method is successfully applied to the TM3X Kagome magnet family (TM = Mn, Fe; X = Ga, Ge, Sn), demonstrating its computational efficiency and potential for high-throughput studies of unconventional non-collinear magnetic systems.

[1] M. T. Suzuki et al., Phys. Rev. B 95, 094406 (2017); [2] B. L. Gyorffy et al., J. Phys. F: Met. Phys. 15 1337 (1985).

Keywords: First principles; Non-collinear magnetism; Electronic structure