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cond-mat.mtrl-sci2026
A Differentiable DFT-Based Framework for Inverse Materials Design
Kohei Ishii, Hisazumi Akai, Tetsuya Fukushima +2
Discovering solid-state materials with target properties remains a central challenge in computational materials science. Existing approaches -- high-throughput screening, surrogate…
cond-mat.mtrl-sci2025
Oxygen-induced Fe surface segregation at the -FePd(001)/graphene heterointerface for spintronics devices: a first-principles study
Ryusuke Endo, Naohiro Matsumoto, Samuel Vergara +5
We theoretically investigate the atomic-scale structure of the heterointerface formed between the (001) surface of the -ordered iron palladium (FePd) intermetallic alloy and…
cond-mat.mtrl-sci2024
Influence of Ru composition deviation from stoichiometry on intrinsic spin-to-charge conversion in SrRuO3
Shingo Kaneta-Takada, Yuki K. Wakabayashi, Hikari Shinya +5
Interconversion between charge and spin currents is a key phenomenon in realizing next-generation spintronic devices. Highly efficient spin-charge interconversion is expected to oc…