Screening for high-performance piezoelectrics using high-throughput density functional theory
Screening for high-performance piezoelectrics using high-throughput density functional theory
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DOI：
10.1103/physrevb.84.014103
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发表时间：
2011-07-19
影响因子：
3.7
通讯作者：
Ceder, Gerbrand
中科院分区：
文献类型：
--
作者：
Armiento, Rickard;Kozinsky, Boris;Ceder, Gerbrand
我们对钙钛矿晶体结构中的ABO（3）化学空间进行了大规模的密度泛函理论（DFT）研究，目的是确定那些与形成压电材料相关的化学空间。DFT结果的筛选标准用于选择49种组合物，这些组合物可以被视为创建具有潜在良好压电性能的合金的基本构建块。该筛选发现了三种知名高性能压电器件中使用的所有合金端点。不同的结构扭曲，变形，A和B网站，自发极化，玻恩有效电荷之间的耦合，和稳定性的能量差异进行了分析，在每个组成。我们讨论的功能，导致高压电性能的众所周知的压电锆钛酸铅（PZT），并调查到什么程度上这些功能发生在其他组合物。我们展示了我们的研究结果可以是有用的设计具有高压电性能的等价合金。
We present a large-scale density functional theory (DFT) investigation of the ABO(3) chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. Screening criteria on the DFT results are used to select 49 compositions, which can be seen as the fundamental building blocks from which to create alloys with potentially good piezoelectric performance. This screening finds all the alloy end points used in three well-known high-performance piezoelectrics. The energy differences between different structural distortions, deformation, coupling between the displacement of the A and B sites, spontaneous polarization, Born effective charges, and stability is analyzed in each composition. We discuss the features that cause the high piezoelectric performance of the well-known piezoelectric lead zirconate titanate (PZT), and investigate to what extent these features occur in other compositions. We demonstrate how our results can be useful in the design of isovalent alloys with high piezoelectric performance.