These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
bto-qmcdft.pdf (808.27 kB)

Combining Density Functional Theories to Correctly Describe the Energy, Lattice Structure and Electronic Density of Functional Oxide Perovskites

submitted on 07.05.2020 and posted on 08.05.2020 by Kiel Williams, Lucas K. Wagner, Claudio Cazorla, Tim Gould
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to understand and design perovskite materials. However, tests on the reliability of DFT to describe fundamental properties of oxide perovskites are scarce and mostly ill-defined due to a lack of rigorous theoretical benchmarks for solids. Here, we present a quantum Monte Carlo benchmark study of DFT on the archetypal perovskite BaTiO3 (BTO). It shows that no DFT approximation can simultaneously reproduce the energy, structure, and electronic density of BTO. Traditional protocols to select DFT approximations are empirical and fail to detect this shortcoming. An approach combining two different non-empirical DFT schemes, "SCAN" [1] and "HSE06" [2], is able to holistically describe BTO with accuracy. Combined DFT approaches should thus be considered as a promising alternative to standard methods for simulating oxide perovskites.


Email Address of Submitting Author


Griffith University



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest


Logo branding