Document Type
Article
Publication Date
3-6-2020
Publication Title
Scientific Data
Volume
7
Issue
81
First page number:
1
Last page number:
10
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.
Disciplines
Physical Sciences and Mathematics | Physics
File Format
File Size
1.843 KB
Language
English
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 License.
Repository Citation
Qu, J.,
Zagaceta, D.,
Zhang, W.,
Zhu, Q.
(2020).
High Dielectric Ternary Oxides from Crystal Structure Prediction and High-Throughput Screening.
Scientific Data, 7(81),
1-10.
http://dx.doi.org/10.1038/s41597-020-0418-6