A GGA-cost exchange-correlation functional combining C09 exchange with PBE correlation accurately models lattice constants and polarization of PbTiO3 and BaTiO3, and a MACE potential trained on it reproduces the PbTiO3 ferroelectric transition temperature.
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An Exchange-Correlation Functional for Fast and Accurate Modeling of Ferroelectric Perovskites
A GGA-cost exchange-correlation functional combining C09 exchange with PBE correlation accurately models lattice constants and polarization of PbTiO3 and BaTiO3, and a MACE potential trained on it reproduces the PbTiO3 ferroelectric transition temperature.