High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses
Kamal Choudhary, Kevin F. Garrity, Vinit Sharma, Adam J. Biacchi, Angela R. Hight Walker, Francesca Tavazza
Abstract
Abstract Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric, and dielectric properties of inorganic materials by combining high-throughput density functional perturbation theory and machine learning approaches. We compute Γ-point phonons, infrared intensities, Born-effective charges, piezoelectric, and dielectric tensors for 5015 non-metallic materials in the JARVIS-DFT database. We find 3230 and 1943 materials with at least one far and mid-infrared mode, respectively. We identify 577 high-piezoelectric materials, using a threshold of 0.5 C/m 2 . Using a threshold of 20, we find 593 potential high-dielectric materials. Importantly, we analyze the chemistry, symmetry, dimensionality, and geometry of the materials to find features that help explain variations in our datasets. Finally, we develop high-accuracy regression models for the highest infrared frequency and maximum Born-effective charges, and classification models for maximum piezoelectric and average dielectric tensors to accelerate discovery.