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cond-mat.mtrl-sci2024
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…
cond-mat.mtrl-sci2024★ 4 cited
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…