5 papers
Magnetic reconstruction of the altermagnet α-MnTe(0001) surface driven by ligand holes
Tomonori Tanaka, Yoshihiro Gohda
We show from first principles that the altermagnet α-MnTe reconstructs its magnetic order at the Te-terminated (0001) surface. The ground state has a ferromagnetic outermost Mn bil…
General spin models from noncollinear spin density functional theory and spin-cluster expansion
Tomonori Tanaka, Yoshihiro Gohda
We present a data-efficient framework for constructing general classical spin Hamiltonians by combining the spin-cluster expansion (SCE) with fully self-consistent noncollinear spi…
Impact of electron--spin coupling on exchange coupling parameters: a nonperturbative approach
Tomonori Tanaka, Yoshihiro Gohda
Exchange coupling parameters in the Heisenberg model are crucial for describing magnetic behavior at the atomic level. In magnetic materials, spin fluctuations can be acco…
Efficient first-principles approach to Gibbs free energy with thermal expansion
Kota Hashimoto, Tomonori Tanaka, Yoshihiro Gohda
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the…
Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states
Tomonori Tanaka, Yoshihiro Gohda
Prediction of the Curie temperature is of significant importance for the design of ferromagnetic materials. Even though the Curie temperature has been estimated using the Heisenber…