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Applicability of van der Waals density functionals in the calculation of materials properties applied to ferroelectrics.

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Title: Applicability of van der Waals density functionals in the calculation of materials properties applied to ferroelectrics.
Authors: Cardona‐Quintero, Yenny1 (AUTHOR) yenny.p.cardonaquintero.civ@us.navy.mil, Pérez‐Moyet, Richard1 (AUTHOR)
Source: Journal of the American Ceramic Society. Jul2025, Vol. 108 Issue 7, p1-13. 13p.
Subjects: Density functionals, Ferroelectric materials, Density functional theory, Atomic structure, Functionals
Abstract: The applicability of van der Waals density functionals in the calculation of materials properties of normal and relaxor ferroelectric materials is explored using density functional theory (DFT). The accuracy in the calculation of structural, mechanical, and electronic properties of BaTiO3 (BT), PbTiO3 (PT), and Pb(Mg1/3Nb2/3)O3‐PbTiO3 (PMN‐PT) are investigated using different DFT exchange‐correlation (XC) functionals including various forms of the van der Waals density functionals such as vdW‐DF‐C09, vdW‐DF‐cx, and vdW‐DF‐ob86, as well as the LDA, PBE, and PBEsol functionals for comparison. In general, the results obtained indicate that the van der Waals density functionals vdW‐DF‐C09 and vdW‐DF‐cx provide an overall better description when considering the full spectrum of the structural, mechanical, and electronic properties of BT, PT, and PMN‐PT in their different crystal phases. The improved performance in materials properties was rationalized by the behavior of the enhancement factor in the small regime of the reduced gradient observed with the van der Waals density functionals. Additionally, the applicability of the vdW‐DF‐C09 functional in the calculation of the structural and electronic properties of BT under different types of strain is described, indicating a clear structure‐property correspondence between the displacement of the Ti atom and the change in the magnitude of polarization. [ABSTRACT FROM AUTHOR]
Copyright of Journal of the American Ceramic Society is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Applicability of van der Waals density functionals in the calculation of materials properties applied to ferroelectrics.
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  Data: <searchLink fieldCode="AR" term="%22Cardona‐Quintero%2C+Yenny%22">Cardona‐Quintero, Yenny</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yenny.p.cardonaquintero.civ@us.navy.mil</i><br /><searchLink fieldCode="AR" term="%22Pérez‐Moyet%2C+Richard%22">Pérez‐Moyet, Richard</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+the+American+Ceramic+Society%22">Journal of the American Ceramic Society</searchLink>. Jul2025, Vol. 108 Issue 7, p1-13. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink><br /><searchLink fieldCode="DE" term="%22Ferroelectric+materials%22">Ferroelectric materials</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Atomic+structure%22">Atomic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Functionals%22">Functionals</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The applicability of van der Waals density functionals in the calculation of materials properties of normal and relaxor ferroelectric materials is explored using density functional theory (DFT). The accuracy in the calculation of structural, mechanical, and electronic properties of BaTiO3 (BT), PbTiO3 (PT), and Pb(Mg1/3Nb2/3)O3‐PbTiO3 (PMN‐PT) are investigated using different DFT exchange‐correlation (XC) functionals including various forms of the van der Waals density functionals such as vdW‐DF‐C09, vdW‐DF‐cx, and vdW‐DF‐ob86, as well as the LDA, PBE, and PBEsol functionals for comparison. In general, the results obtained indicate that the van der Waals density functionals vdW‐DF‐C09 and vdW‐DF‐cx provide an overall better description when considering the full spectrum of the structural, mechanical, and electronic properties of BT, PT, and PMN‐PT in their different crystal phases. The improved performance in materials properties was rationalized by the behavior of the enhancement factor in the small regime of the reduced gradient observed with the van der Waals density functionals. Additionally, the applicability of the vdW‐DF‐C09 functional in the calculation of the structural and electronic properties of BT under different types of strain is described, indicating a clear structure‐property correspondence between the displacement of the Ti atom and the change in the magnitude of polarization. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of the American Ceramic Society is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1111/jace.20467
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      – Code: eng
        Text: English
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        PageCount: 13
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    Subjects:
      – SubjectFull: Density functionals
        Type: general
      – SubjectFull: Ferroelectric materials
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Atomic structure
        Type: general
      – SubjectFull: Functionals
        Type: general
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      – TitleFull: Applicability of van der Waals density functionals in the calculation of materials properties applied to ferroelectrics.
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            NameFull: Cardona‐Quintero, Yenny
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            NameFull: Pérez‐Moyet, Richard
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          Dates:
            – D: 01
              M: 07
              Text: Jul2025
              Type: published
              Y: 2025
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              Value: 108
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            – TitleFull: Journal of the American Ceramic Society
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