High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

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…

• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, Contract No. DE-AC02-05CH11231, 05CH11231, DE-FG02-07ER46433, No. DE-AC02-05CH11231, AC02-05CH11231, DE-AC02, DE-FG02-, DE-AC02-05CH11231, FG02-07ER46433, DE-FG02, DE-AC02-
• NU
  Northwestern University
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231, Contract No. DE-AC02-05CH11231
• OO
  Office of Science

  Awards: AC02-05CH11231, -AC02-05CH11231, DE-AC02, No. DE-AC02-05CH11231, Contract No. DE-AC02-05CH11231
• BE
  Basic Energy Sciences

  Awards: DE-AC02, DE-FG02-07ER46433, AC02-05CH11231, Contract No. DE-AC02-05CH11231, DE-AC02-05CH11231, DE-FG02, No. DE-AC02-05CH11231, -AC02-05CH11231