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

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 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 amore » chemical bonding point of view.« less

Authors:

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)

Publication Date:: Mon Jul 24 00:00:00 EDT 2017

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

OSTI Identifier:: 1469912

Alternate Identifier(s):: OSTI ID: 1372540

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

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B

Additional Journal Information:: Journal Volume: 96; Journal 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; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats


                    Zhang, Yubo, Sun, Jianwei, Perdew, John P., and Wu, Xifan. Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA.  United States: N. p., 2017. 
Web.  doi:10.1103/physrevb.96.035143.

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                    Zhang, Yubo, Sun, Jianwei, Perdew, John P., & Wu, Xifan. Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA.  United States.  https://doi.org/10.1103/physrevb.96.035143

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                    Zhang, Yubo, Sun, Jianwei, Perdew, John P., and Wu, Xifan. Mon .  
"Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA".  United States.  https://doi.org/10.1103/physrevb.96.035143.  https://www.osti.gov/servlets/purl/1469912.

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@article{osti_1469912,

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

  author       = {Zhang, Yubo and Sun, Jianwei and Perdew, John P. and Wu, Xifan},

  abstractNote = {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.},

  doi          = {10.1103/physrevb.96.035143},

  journal      = {Physical Review. B},

  number       = 3,

  volume       = 96,

  place        = {United States},

  year         = {Mon Jul 24 00:00:00 EDT 2017},

  month        = {Mon Jul 24 00:00:00 EDT 2017}

}

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

Abstract

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Thermophysical Properties of BaZrO3 and BaCeO3.
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Lattice parameters and birefringence in PbTiO ₃ single crystals
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Stabilization of Highly Polar ${BiFeO}_{3}$ -like Structure: A New Interface Design Route for Enhanced Ferroelectricity in Artificial Perovskite Superlattices
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Competing Structural Instabilities in Cubic Perovskites
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Apparent Ionic Charges and Vibrational Eigenmodes of BaTi $O_{3}$ and Other Perovskites
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Ferroelectric properties and fatiguing effects of modified PbTiO3 ceramics
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Ferroelectricity versus Antiferroelectricity in the Solid Solutions of PbZrO ₃ and PbTiO ₃
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Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral ${PbZr}_{x} {Ti}_{1 - x} O_{3}$
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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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Ferroelectric transition in $Y Mn O_{3}$ from first principles
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Insights into Current Limitations of Density Functional Theory
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Gaussian density functional calculations on hydrogen-bonded systems
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Optical properties of reduced lithium niobate single crystals
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Self-Consistent Equations Including Exchange and Correlation Effects
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Some mixed metal oxides of perovskite structure
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Phonon transport in perovskite SrTiO3 from first principles
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Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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First principles phonon calculations in materials science
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Phonon transport in perovskite SrTiO ₃ from first principles
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Coupled displacive and order–disorder dynamics in LiNbO3 by molecular-dynamics simulation
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First-principles study of spontaneous polarization in multiferroic $Bi Fe O_{3}$
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Phonons, Instabilities and Origin of Polarization in KDP Crystals
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Organic ferroelectrics
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Magnetic structure of epitaxial multiferroic ${BiFeO}_{3}$ films with engineered ferroelectric domains
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Giant magneto-elastic coupling in multiferroic hexagonal manganites
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${SrTiO}_{3}$ and ${BaTiO}_{3}$ revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals
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Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO3
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Absorption Edge Anomalies in Polar Semiconductors and Dielectrics at Phase Transitions
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RELATIONSHIP BETWEEN LINEAR AND QUADRATIC ELECTRO‐OPTIC COEFFICIENTS IN LiNbO ₃ , LiTaO ₃ , AND OTHER OXYGEN‐OCTAHEDRA FERROELECTRICS BASED ON DIRECT MEASUREMENT OF SPONTANEOUS POLARIZATION
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SrTi $O_{3}$ : An intrinsic quantum paraelectric below 4 K
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Optical spectra of ferroelectric-antiferromagnetic rare earth manganates
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Tunnelling and zero-point motion in high-pressure ice
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Hybrid functional study of proper and improper multiferroics
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Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO3
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Relation between x-ray emission mechanism and crystal structure in LiNbO ₃
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Observation of infrared active and silent modes in cubic crystals by hyper-Raman scattering
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First-principles study of ferroelectricity and isotope effects in H-bonded $K H_{2} P O_{4}$ crystals
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Synthesis and reactivity of compounds with cyclobutane rings. Part III. Cyclobut-1-ene-1,2-dicarboxylic acid. X-Ray crystal structure and exceptional stereoselectivity in its Diels–Alder reaction with cyclopentadiene
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Epitaxially grown YMnO ₃ film: New candidate for nonvolatile memory devices
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Very large spontaneous electric polarization in BiFeO3 single crystals at room temperature and its evolution under cycling fields
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On the Symmetry of the Hydrogen Bonds in Ice VII
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Electron density and atomic displacements in KTaO ₃
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Lattice dynamics of ${BaTiO}_{3},$ ${PbTiO}_{3}$ , and ${PbZrO}_{3}$ : A comparative first-principles study
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Anharmonic effective pair potentials in CaTiO ₃ , SrTiO ₃ and CaGeO ₃ perovskite
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Structural Assignment of Polarization in Hydrogen-Bonded Supramolecular Ferroelectrics
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Resonant bonding leads to low lattice thermal conductivity
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Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian
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High-temperature phase transitions of hexagonal YMnO $_{3}$
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Polar distortions in hydrogen bonded organic ferroelectrics
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Supramolecular ferroelectrics
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Formation Mechanisms of Tetragonal Barium Titanate Nanoparticles in Alkoxide-Hydroxide Sol-Precipitation Synthesis
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Effect of deuteration on the spontaneous polarization of KH2PO4 crystals
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