Effects of Strain on Defects and Polarization in Tetragonal BaTiO3
Source abstract
Abstract
采用第一性原理方法, 模拟了应变对四方相BaTiO 3 (BTO)空位形成能的影响, 并计算了应变和双空位共同作用下BaTiO 3 体系的极化. 计算结果表明, 应变改变了空位形成能, 且在–3%到3%的应变范围内, 氧空位的形成能逐渐减小, 亦即压应变抑制了氧空位的形成, 这与Ti–O键的变化有关. 此外压应变在改变双空位形成能的同时, 增大了体系的极化和极化偏移, 对于1A和2A组合的双空位即使在–3%的应变下其极化偏移也只有1 μC/cm 2 和0.3 μC/cm 2 , 而极化偏移是印记效应的表现, 因此应变对印记效应的影响很小, 可以忽略.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electronic and Structural Properties of Oxides · Ferroelectric and Piezoelectric Materials · Semiconductor materials and devices
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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