High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
| Autor: | Antoine A. Emery, Chris Wolverton |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Statistics and Probability
Work (thermodynamics) Materials science Band gap Oxide 02 engineering and technology Electronic structure Crystal structure Library and Information Sciences 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Computer Science Applications Education chemistry.chemical_compound chemistry Chemical physics Water splitting Density functional theory Chemical stability Statistics Probability and Uncertainty 0210 nano-technology Information Systems |
| Zdroj: | Scientific Data. 4 |
| ISSN: | 2052-4463 |
| DOI: | 10.1038/sdata.2017.153 |
| Popis: | ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. The dataset thus opens avenues for future use, including materials discovery in many research-active areas. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|