Research

Finite-temperature magnetism from first principles

I develop first-principles methods to predict the Curie temperature and other finite-temperature magnetic properties of materials. A key focus is the coupling between magnetic order and lattice vibrations (phonons), which plays an important role in determining magnetic phase transitions.

Related publications: npj Comput. Mater. (2020); JPSJ (2020)

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Exchange coupling parameters and general spin models

I construct general spin models from noncollinear spin density functional theory (DFT) and spin-cluster expansion. This approach captures multi-spin interactions beyond the conventional Heisenberg model and enables accurate modeling of complex magnetic structures.

Related publications: Phys. Rev. Res. (2026); arXiv (2024)

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Phonon properties

I study phonon properties using physically interpretable force constants based on spherical tensor expansion. I also develop efficient first-principles approaches to compute the Gibbs free energy including thermal expansion effects.

Related publications: JPSJ (2026); Phys. Rev. B (2025)

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First-principles exploration of permanent magnet materials

In collaboration, I work on high-throughput first-principles exploration of Nd–Fe magnetic compounds assisted by transfer learning and genetic algorithms, with the goal of discovering new permanent magnet materials.

Related publications: JPSJ (2026)

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Phase equilibria

I study the thermodynamic origin of structural properties such as excess volume in binary alloys using first-principles calculations combined with thermodynamic modeling.

Related publications: Acta Mater. (2024)