在ZrO2中几乎没有障碍的极化切换机制具有垂直的平面内域壁
Manifa Noor1, Matthew Bergschneider1, Jongchan Kim1
1Department of Materials Science and Engineering, The University of Texas at Dallas, Richardson, Texas 75080-3021, United States.
铁电二氧化 (ZrO2) 极化切换通过域壁发生. 这项研究揭示了由非极相驱动的几乎没有障碍的机制,有缺陷阻碍了这一过程.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 计算材料科学科学 计算材料科学
背景情况:
- 在ZrO2中切换铁电极化转换对于内存设备至关重要.
- 域壁运动的基本机制尚未完全理解.
- 了解域壁动态是优化铁电性能的关键.
研究的目的:
- 阐明铁电ZrO2.2.中偏振切换的机制.
- 研究非极相在域壁迁移中的作用.
- 量化与域壁运动相关的能量障碍.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 分析了两种类型的180°域壁 (头对头和尾对尾).
- 模拟了氧气空缺和Si兴奋剂对域壁运动的影响.
主要成果:
- 确定了一个几乎无障碍的极化切换机制,由半单元细胞非极相促进.
- 对于域壁迁移,计算出了非常低的能量障碍 (17.5 和 10.1 meV).
- 氧气空缺和Si兴奋剂显著增加了域壁运动的激活能量.
结论:
- 这项研究揭示了ZrO2.2中极化切换的新,低能途径.
- 非极性阶段在实现域壁的快速移动方面发挥着至关重要的作用.
- 缺陷充当了重要的固定点,阻碍了极化切换,并突出了材料纯度的重要性.
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