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

Jingyu Qu1*, Qiang Zhu2*

1 College of Science, China Agricultural University, Beijing, 100083, China

2 Department of Physics and Astronomy, University of Nevada, Las Vegas, NV, 89154, USA

* Corresponding authors emails: qujingyuok@163.com, qiang.zhu@unlv.edu
DOI10.24435/materialscloud:2020.0010/v1 [version v1]

Publication date: Jan 23, 2020

How to cite this record

Jingyu Qu, Qiang Zhu, High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening, Materials Cloud Archive 2020.0010/v1 (2020), doi: 10.24435/materialscloud:2020.0010/v1.


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

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File name Size Description
640 Bytes A README.txt file explaining the format / contents of the JSON file.
32.0 MiB The input files containing important parameters and calculation results are stored in a JSON file. For each material, one can check the properties by accessing values through keys, such as “e poly", “e total" and "e electronic".


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high-throughput screening dielectrics ternary oxides

Version history:

2020.0010/v1 (version v1) [This version] Jan 23, 2020 DOI10.24435/materialscloud:2020.0010/v1