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cond-mat.mtrl-sci2026
Theoretical Investigation of Oxygen-Vacancy Diffusion in SrTiO using Neural Network Potentials
Kazutaka Nishiguchi, Ryota Yamamoto, Seiichiro Ten-no
Oxygen-vacancy formation and diffusion play important roles in determining the electronic and atomic transport properties of SrTiO (STO). Accurate analysis of such point defect…
cond-mat.mtrl-sci2025
Molecular Dynamics Simulations of SrTiO with Oxygen Vacancies using Neural Network Potentials
Kazutaka Nishiguchi, Ryota Yamamoto, Meguru Yamazaki +4
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density funct…