High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
Year: 2017
Type: data-paper
Abstract: 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.
Source: Scientific Data
Authors: Antoine A. Emery, Chris Wolverton
Institution: Northwestern University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,490
Awards: G122673668, G1286236842, G1286251239, G1414775356, G1445641779, G1677143136, G1816284028, G1979113441, G222768804, G30714459, G3083819904, G365575497, G419881185, G42916606, G4501827968, G498139845, G5076365615, KINETICS AND THERMODYNAMICS OF METAL AND COMPLEX HYDRIDE NANOPARTICLES, G5296923526, G5648016710, G5849692847, G650090426, G6652958823, G805243471, KINETICS AND THERMODYNAMICS OF METAL AND COMPLEX HYDRIDE NANOPARTICLES, G969889393
OpenAlex ID: W2767101995