High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites.csv (663.59 kB)
High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites
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.