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

2017/02/28 by Yubo Zhang, Jianwei Sun, John P. Perdew +1 · 6 citations
Engineering · Materials Science · Medicine · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Condensed matter physics #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Materials science #Medicine #Meta-analysis #Multiferroics and related materials #Optoelectronics #Physics #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.96.035143

published as Phys. Rev. B 96, 035143 (2017) · 23 pages, 7 figures, 5 tables, 137 references

arxiv created 2017/07/20 · openalex publication_date 2017/07/24 · arxiv updated 2017/08/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property, and its amplitude is determined by the strength of polar structural distortions. Density functional theory (DFT) is one of the most widely used theoretical methods to study ferroelectric properties, yet it is limited by the levels of approximations in electron exchange-correlation. On the one hand, the local density approximation (LDA) is considered to be more accurate for the conventional perovskite ferroelectrics such as BaTiO₃ and PbTiO₃ than the generalized gradient approximation (GGA), which suffers from the so-called super-tetragonality error. On the other hand, GGA is more suitable for hydrogen-bonded ferroelectrics than LDA, which largely overestimates the strength of hydrogen bonding in general. We show here that the recently developed general-purpose strongly constrained and appropriately normed (SCAN) meta-GGA functional significantly improves over the traditional LDA/GGA for structural, electric, and energetic properties of diversely bonded ferroelectric materials with a comparable computational effort and thus enhances largely the predictive power of DFT in studies of ferroelectric materials. We also address the observed system-dependent performances of LDA and GGA for ferroelectrics from a chemical bonding point of view.

Citations

• Lattice dynamics ofBaTiO3,PbTiO3, andPbZrO3: A comparative first-principles study
• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
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• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Rationale for mixing exact exchange with density functional approximations
• Comparison of the electronic structures and energetics of ferroelectricLiNbO3andLiTaO3
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system
• Density-functional thermochemistry. III. The role of exact exchange
• Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
• Self-Consistent Equations Including Exchange and Correlation Effects

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