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

Authors: 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, submitted on 23 January 2020)

How to cite this entry

Jingyu Qu, Qiang Zhu, High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening, Materials Cloud Archive (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
MD5MD5: 7f5129362d0390a16c0189fd687472a8
640 Bytes A README.txt file explaining the format / contents of the JSON file.
MD5MD5: 82b5ec891f87f0d0bfc0c2fa4bd05fdd
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".


Files and data are licensed under the terms of the following license: Materials Cloud non-exclusive license to distribute v1.0.


high-throughput screening dielectrics ternary oxides

Version history

23 January 2020 [This version]