A database to enable discovery and design of piezoelectric materials

Abstract

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

Assessment on The Accuracy of Piezoelectric Property Calculations of Single Layer Two Dimensional Hexagonal Crystals

“…Moreover, the difference between e11 coefficients calculated by FD and DFPT are larger for the materials with the smaller coefficients. Recently, Jong et al [1] have calculated the piezoelectric properties of nearly a thousand compounds by VASP based on DFPT approach and compared their results with available experimental data to establish the accuracy. Their results clearly indicate the accuracy of the DFPT on piezoelectric coefficient calculations and therefore, possibility of error in relaxed-ion e11 coefficient calculations with FD approach.…”

“…Piezoelectricity is the electric dipole moment that arise in non-centrosymmetric dielectric crystals in response to applied stress [1]. This response, called as the direct piezoelectric effect, is a reversible process and conversely strain generation in a piezoelectric material upon the application of an electric field is called as indirect piezoelectric effect.…”

Ideal strength and ductility in metals from second- and third-order elastic constants

“…The value η max = 0.05 was chosen after extensive convergence testing and is located near a local plateau of the TOECs as a function of strain 25,26 . In general, both the SOEC's and TOEC's obtained from DFT do not precisely obey the desired symmetry dictated by the underlying crystal point group 18,[27][28][29][30][31] . The correct symmetry is therefore restored by performing an average over the pertinent point group operations.…”

Frontiers in strain-engineered multifunctional ferroic materials

“…2(b)]. [41] This work suggests a number of novel, Pb-free compounds that are candidates to have high piezoelectric response. Further development of these approaches and screening of multifunctional materials could lead to the discovery of materials with interesting and novel polar phases, strain-induced polar phases, and regions of strain-induced phase instabilities; all of which could provide for enhanced materials performance.…”

“…[9,[28][29][30] The associated development of curated databases [9,[31][32][33][34][35] and open-source software [33,34,36] for automated property calculations has enabled consideration of tens of thousands of compounds in the search for new materials and property combinations. These efforts have provided a predictive framework for computing a wide range of material properties including: phase stability, [23] electronic and crystal structure, [37] elastic moduli, [38] thermal conductivity, [39,40] dielectric and piezoelectric response, [41] polarization, and much more. Furthermore, it is now possible to automate DFT-based computational workflows such that large amounts of data on material properties can be obtained.…”