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

Zhang, Yubo; Sun, Jianwei; Perdew, John P.; Wu, Xifan

doi:10.1103/physrevb.96.035143

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

Journal Article · Mon Jul 24 00:00:00 EDT 2017 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.96.035143· OSTI ID:1469912

Zhang, Yubo ^[1]; Sun, Jianwei ^[2]; Perdew, John P. ^[3]; Wu, Xifan ^[3]

Temple Univ., Philadelphia, PA (United States); Univ. of Texas at El Paso, TX (United States)
Univ. of Texas at El Paso, TX (United States)
Temple Univ., Philadelphia, PA (United States)

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 demonstrate 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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF)

Grant/Contract Number:: SC0012575; DMR-1552287; AC02-05CH11231; CNS-09-58854

OSTI ID:: 1469912

Alternate ID(s):: OSTI ID: 1372540

Journal Information:: Physical Review. B, Vol. 96, Issue 3; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 125 works

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