Screening for high-performance piezoelectrics using high-throughput density functional theory

Abstract

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.

Accelerated search for BaTiO 3 -based piezoelectrics with vertical morphotropic phase boundary using Bayesian learning

“…Although high-throughput ab initio calculations have been used for piezoelectric materials design (22), these efforts are not suitable for exploring a vast search space involving solid solutions and predicting temperature dependence of MPB compositions. Whereas the emphasis in materials informatics over the last few years has centered on discovering new materials with targeted properties, the use of information sciences in materials is not new.…”

Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

“…For individual compounds of interest, we supplement the results from the database with first principles calculations, obtaining not only structural information, but the band structure and the energy barrier to the high-symmmetry reference structure needed to identify ferroelectric character in a system. Moreover, with recent advances in the speed and accuracy of first-principles methods, it has become practical to enhance and extend the information in the database by first principles calculations of the structure and properties of both real and hypothetical materials in a high-throughput mode [39][40][41][42][43][44][45], as exemplified by recent searches for high-performance piezoelectrics [42,43,45].…”

First-principles studies of lone-pair-induced distortions in epitaxial phases of perovskiteSnTiO3andPbTiO3

“…[9][10][11][12][13][14] However, developing suitable replacements remains a great challenge, as, paraphrasing the authors of Ref. 12, when performance, cost, ease of preparation and precursors availability are taken into account, PZT still remains the almost perfect all-around piezoelectric material.…”