High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening

TL;DR

This study combines crystal structure prediction and high-throughput screening to discover 440 new low-energy ternary oxide materials with high dielectric constants, identifying 33 promising candidates for electronic applications.

Contribution

It introduces a novel combined computational approach to discover new high dielectric materials beyond known compounds.

Findings

Identified 440 new low-energy high dielectric materials.

Selected 33 promising candidates for device applications.

Demonstrated effectiveness of combined structure prediction and screening methods.

Abstract

The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both high dielectric constants and large band gaps. Most previous researches on high dielectrics were limited to already known materials. In this study, we conducted an extensive search for high dielectrics over a set of ternary oxides by combining crystal structure prediction and density functional perturbation theory calculations. From this search, we adopted multiple stage screening to identify 440 new low-energy high dielectric materials. Among these materials, 33 were identified as potential high dielectrics favorable for modern device applications. Our research has opened an avenue to explore novel high dielectric materials by combining crystal structure prediction and high throughput screening.