压力诱导的结构阶段过渡在Epitaxial (001) BiCoO3 电影:一个第一原则研究
Hao Tian1, Shuqi Cui2, Long Fu1
1School of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, China.
Nanomaterials (Basel, Switzerland)
|August 26, 2023
概括
拉伸力诱导BiCoO3膜中的磁性和结构相位过渡. 轴应变改变了铁电极化,并显著影响了磁性订制温度.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
背景情况:
- 木氧化物 (BiCoO3) 是一种多铁性材料,在先进的电子设备中具有潜在的应用.
- 了解应变,结构和磁性之间的相互作用对于定制其属性至关重要.
研究的目的:
- 为了研究表轴拉伸应变对BiCoO3薄膜结构和磁性特性的影响.
- 在不同的应变条件下识别低能相和相变.
主要方法:
- 密度函数理论 (DFT) 的计算被用来模拟沿着 (001) 方向在表轴上生长的 BiCoO3 膜.
- 在拉力应变下分析磁性排序,结构对称性和铁电极化.
主要成果:
- 拉力应变诱导磁性相变从C型到G型的反铁磁顺序,在3.922 Å的网格参数以上.
- 较大的拉力应变导致连续的结构相位过渡,涉及铁电和反铁电扰动模式.
- 在显著的拉力应变下,从Cc-I) 到Cc-II) 的异构结构过渡 (考利的"零型") 发生了体积崩.
- 铁电极化从外平面重定向到内平面,而磁性排序温度 (TN) 对不合适应变敏感.
结论:
- 长轴拉伸应变提供了一个强大的途径来调整BiCoO3.3的多铁性质.
- 观察到的相位转换和偏振重定向突显了基于BiCoO3的设备中应变工程的潜力.
- DFT模拟为BiCoO3薄膜的复杂应变依赖行为提供了关键的见解.
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