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Finite-Temperature Structural Optimization of the Bilayer Nickelate Superconductor LaNiO
Ryoma Asai, Ryotaro Arita, Takumi Chida +3
We develop a first-principles framework for finite-temperature structural optimization that incorporates vibrational contributions to the free energy through anharmonic phonon theo…
Control of Covalent Bond Enables Efficient Magnetic Cooling
Xin Tang, Yoshio Miura, Noriki Terada +14
Magnetic cooling, harnessing the temperature change in matter when exposed to a magnetic field, presents an energy-efficient and climate-friendly alternative to traditional vapor-c…
Accurate Screening of Functional Materials with Machine-Learning Potential and Transfer-Learned Regressions: Heusler Alloy Benchmark
Enda Xiao, Terumasa Tadano
A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all- Heusler compo…
Electron-phonon-coupled Langevin dynamics for strongly-correlated insulators
Rico Pohle, Yukitoshi Motome, Terumasa Tadano +1
The Landau-Lifshitz-Gilbert (LLG) equations are widely used to study spin dynamics in Mott insulators. However, because energy damping is typically introduced phenomenologically, t…
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
Masato Ohnishi, Tianqi Deng, Pol Torres +16
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their th…
High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery
Enda Xiao, Terumasa Tadano
High-throughput (HTP) calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic…
Simultaneous achievement of large anomalous Nernst effect and reduced thermal conductivity in sintered polycrystalline topological Heusler ferromagnets
Koichi Oyanagi, Hossein Sepehri-Amin, Kenta Takamori +9
This study reports the observation of the large anomalous Nernst effect in polycrystalline ferromagnetic CoMnGa (CMG) slabs prepared by a spark plasma sintering method. By op…