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High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening by Qu, Jingyu; Zagaceta, David; Zhang, Weiwei; Zhu, Qiang is a Environmental Science article available to read on EtoBox.

What is High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening about?

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.

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

Author

Qu, Jingyu; Zagaceta, David; Zhang, Weiwei; Zhu, Qiang

Publisher

Springer Science and Business Media LLC; Nature Publishing Group; London: Nature Publishing Group; [London]: Springer Nature; Island Press (ISSN 2052-4463)

Published

2020

Language

EN

Field

Environmental Science (Physical Sciences)