单临床Pb(Zr1- Ti ) O3 的内在压电性
Junyu Niu1, Chong Li2, Zengzhe Xi1
1Shaanxi Key Laboratory of Photoelectric Functional Materials and Devices, School of Materials and Chemical Engineering, Xi'an Technological University Xi'an 710021 Shaanxi China zzhxi@xatu.edu.cn.
RSC advances
|December 3, 2024
概括
在形态相边界 (MPB) 附近对硫酸 (PZT) 的研究揭示了具有独特压电性质的单临床相. 这项研究澄清了MPB.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- 酸酸 (PZT) 的相位图已经确立,但在形态相界 (MPB) 附近的低对称相位的压电行为仍然不清楚.
- 了解这些阶段对于优化PZT在各种应用中的压电反应至关重要.
研究的目的:
- 通过第一原则计算,研究MPB对PZT压电特性的影响.
- 阐明MPB中低对称单临床结构的作用及其对压电的贡献.
主要方法:
- 使用虚拟晶体近似 (VCA) 来建模不同的PZT组成.
- 利用密度函数理论 (DFT) 以平面波基础设置计算能量,弹性和压电性质.
- 分析了极化旋转路径和电子轨道杂交.
主要成果:
- 证实了MPB (x ~ 0.53) 附近的单临床阶段存在,具有明显的压电系数.
- 在单临床阶段观察到一个显著的最大d31系数 -198.33 pm V-1.
- 证明单临床结构的内在压电性不是MPB效应的主要驱动因素,而是与O2p-d轨道杂交有关.
结论:
- 在MPB的单临床阶段表现出独特的压电特性,特别是高的d31系数.
- 观察到的压电特性受到电子轨道杂交的影响,而不仅仅是内在的单临床压电.
- 在单临床阶段平坦的自由能量景观表明高的内在压电系数,为MPB效应研究提供了新的途径.
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