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Title: Towards an accurate description of perovskite ferroelectrics: exchange and correlation effects

Journal Article · · Scientific Reports
DOI: https://doi.org/10.1038/srep43482 · OSTI ID:1346652
 [1];  [2];  [2];  [3];  [3];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  2. Univ. of Connecticut, Storrs, CT (United States). Department of Materials Science & Engineering, and Institute of Materials Science
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). National Center for Computational Sciences

Using the van der Waals density functional with C09 exchange (vdW-DF-C09), which has been applied to describing a wide range of dispersion-bound systems, we explore the physical properties of prototypical ABO3 bulk ferroelectric oxides. Surprisingly, vdW-DF-C09 provides a superior description of experimental values for lattice constants, polarization and bulk moduli, exhibiting similar accuracy to the modified Perdew-Burke-Erzenhoff functional which was designed specifically for bulk solids (PBEsol). The relative performance of vdW-DF-C09 is strongly linked to the form of the exchange enhancement factor which, like PBEsol, tends to behave like the gradient expansion approximation for small reduced gradients. These results suggest the general-purpose nature of the class of vdW-DF functionals, with particular consequences for predicting material functionality across dense and sparse matter regimes.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
OSTI ID:
1346652
Journal Information:
Scientific Reports, Journal Name: Scientific Reports Journal Issue: 43482 Vol. 7; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (13)

Cubic and tetragonal perovskites from the random phase approximation journal October 2019
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in two-dimensional SnTe film journal August 2018
Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning
  • Balachandran, Prasanna V.; Shearman, Toby; Theiler, James
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 73, Issue 5 https://doi.org/10.1107/s2052520617011945
journal September 2017
Non-monotonic thickness dependence of Curie temperature and ferroelectricity in Two-dimensional SnTe film text January 2018
Towards photoferroic materials by design: recent progress and perspectives journal November 2019
van der Waals density functional with corrected C 6 coefficients journal May 2019
Property control from polyhedral connectivity in A B O 3 oxides journal August 2019
Low-dimensional emissive states in non-stoichiometric methylammonium lead halide perovskites journal January 2019
Towards Photoferroic Materials by Design: Recent Progresses and Perspective text January 2019
Landau–Devonshire thermodynamic potentials for displacive perovskite ferroelectrics from first principles journal February 2019
Strain engineering of ferroelectric KNbO 3 for bulk photovoltaic applications: an insight from density functional theory calculations journal September 2019
Local inversion symmetry breaking and spin-phonon coupling in the perovskite GdCrO 3 journal September 2017
Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction journal April 2018

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