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Efficient method for magnetic structure exploration based on first-principles calculations: application to MnO and hexagonal ferrites SrFe$_{12}$O$_{19}$

Year: 2025

Type: preprint

Abstract: We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enables efficient and accurate exploration of stable magnetic structures by greatly reducing the number of firstprinciples calculations required. We apply our method to the magnetic structures of MnO and hexagonal ferrite SrFe12O19. Our method correctly identifies the ground-state magnetic structure with a small number of first-principles calculations in these systems.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2505.17774

Authors: Fukazawa, Taro, Okumura, Haruki, Fukushima, Tetsuya, Akai, Hisazumi, Miyake, Takashi

Institutions: National Institute of Advanced Industrial Science and Technology, Osaka Gakuin University, The University of Osaka

Language: English

Topic: Magnetic Properties and Synthesis of Ferrites

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6891856009

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