High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials
| Autor: | Wei Chen, Ioannis Petousis, Tanja Graf, Thomas D. Schladt, Donald Winston, David Mrdjenovich, Kristin A. Persson, Fritz B. Prinz, Eric Ballouz, Miao Liu |
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| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Statistics and Probability
Data Descriptor Electronic structure Computer science Physics::Optics 02 engineering and technology Dielectric Library and Information Sciences 021001 nanoscience & nanotechnology 01 natural sciences Computer Science Applications Education Computational science Electronic and spintronic devices Optical materials 0103 physical sciences Electronic devices Density functional theory Perturbation theory (quantum mechanics) Statistics Probability and Uncertainty 010306 general physics 0210 nano-technology Material properties Information Systems |
| Zdroj: | Scientific Data Scientific data, vol 4, iss 1 |
| ISSN: | 2052-4463 |
| Popis: | Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results constitute the largest dielectric tensors database to date, containing 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds. |
| Databáze: | OpenAIRE |
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