机器学习势在铁电材料研究中的应用
Application of Machine Learning Force Fields for Modeling Ferroelectric Materials
机器学习势在铁电材料研究中的应用 |
| 刘仕, 黄佳玮, 武静 |
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Application of Machine Learning Force Fields for Modeling Ferroelectric Materials |
| LIU Shi, HUANG Jiawei, WU Jing |
| 图1 以PbTiO3为代表的钙钛矿铁电材料结构示意图和铁电相HfO2结构示意图 |
| Fig.1 Schematic structures of perovskite ferroelectric material represented by PbTiO3 (Polarization (denote as P) directions are marked with blue arrows. Pb atoms in dark gray, Ti atoms in blue, and O atoms in red) (a) and ferroelectric phase HfO2 (Hf atoms in light gray and O atoms in red. Onp and Op are non-polar and polar O atoms, respectively) (b) |
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