High Dielectric Ternary Oxides from Crystal Structure Prediction and High-throughput Screening
- College of Science, China Agricultural University, Beijing, 100083, China
- Department of Physics and Astronomy, University of Nevada, Las Vegas, NV, 89154, USA
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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|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".|
23 January 2020 [This version]