High dielectric ternary oxides from crystal structure prediction and high-throughput screening

Jingyu Qu,Weiwei Zhang,David Zagaceta,Qiang Zhu

doi:10.1038/s41597-020-0418-6

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 441 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.

Highlights

Background & SummaryA dielectric is an insulator that becomes polarized under the influence of an applied electric field
BaTiO3 applied to multi-layer ceramic capacitors (MLCC) encounters certain limitations concerning the continuing miniaturization of circuit components, which require thinner dielectric layers while retaining the reliability of current advanced capacitors
In exploring new materials with high dielectric constants, high-throughput screenings of candidate materials based on density functional theory (DFT) calculations have become popular recently

Summary

Background & Summary

A dielectric is an insulator that becomes polarized under the influence of an applied electric field. In exploring new materials with high dielectric constants, high-throughput screenings of candidate materials based on density functional theory (DFT) calculations have become popular recently. Utilizing a high-throughput setting, Yim et al.[10] calculated properties for more than 1800 structures of binary and ternary oxides from the Inorganic Crystal Structure Database (ICSD) and generated a total property map of band gap versus dielectric constant. Petousis et al.[11,12] developed a computational infrastructure to perform high-throughput screening of dielectric materials based on Density Functional Perturbation Theory (DFPT). Www.nature.com/scientificdata and constructed a database of dielectric tensors consisting of 1,056 inorganic ordered compounds These studies focused on only already known materials. Zeng et al.[15,16] applied CSP methodology to explore high dielectrics in particular systems: hafnia-based oxides and ZrxSi1−xO. We have provided a list of hypothetical materials which are favorable for high dielectric applications

Methods

B Mg O 16 14

Findings

Code availability