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Originating from a broken spatial inversion symmetry, ferroelectricity is afunctionality of materials with an electric dipole that can be switched byexternal electric fields. Spontaneous polarization is a crucial ferroelectricproperty, and its amplitude is determined by the strength of polar structuraldistortions. Density functional theory (DFT) is one of the most widely usedtheoretical methods to study ferroelectric properties, yet it is limited by thelevels of approximations in electron exchange-correlation. On the one hand, thelocal density approximation (LDA) is considered to be more accurate for theconventional perovskite ferroelectrics such as BaTiO3 and PbTiO3 than thegeneralized gradient approximation (GGA), which suffers from the so-calledsuper-tetragonality error. On the other hand, GGA is more suitable forhydrogen-bonded ferroelectrics than LDA, which largely overestimates thestrength of hydrogen bonding in general. We show here that the recentlydeveloped general-purpose strongly constrained and appropriately normed (SCAN)meta-GGA functional significantly improves over the traditional LDA/GGA forstructural, electric, and energetic properties of diversely-bondedferroelectric materials with a comparable computational effort, and thusenhances largely the predictive power of DFT in studies of ferroelectricmaterials. We also address the observed system-dependent performances of LDAand GGA for ferroelectrics from a chemical bonding point of view.

Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA