What is it about?
Finding of (1) the incompatibility of Hubbard U with ferroelectricity and (2) the inaccuracy of DFT in strain effects，which is important for the correct estimate of domains. (3) The solution of (1)(2), (4) also providing a procedure for the accurate DFT+U including polaron. ( a single U set can produce both electron and hole polarons)
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Why is it important?
Incompatibility of Hubbard U with ferroelectricity and the inaccuracy of conventional DFTs in strain effect. Fast DFT for accurante overal ferroelectric properties including Quatunum paraelectricity. The conventional DFT may predict the unrealistic deformation of ferroelectrics.
Perspectives
A practical substitute of hybrid functionals efficient for large scale calculations. It is shown that among varous DFTs, PBE is suited for DFT+U. The method is expected to be applicable to various oxide ferroelectrics, although the results presented here is for BaTiO3 and low-T and high-T phase SrTiO3.
Yukio Watanabe
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This page is a summary of: DFT + U accurate for strain effect and overall properties of perovskite oxide ferroelectrics and polaron, Journal of Applied Physics, June 2024, American Institute of Physics,
DOI: 10.1063/5.0213487.
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