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Published July 12, 2021 | Version v1
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A microscopic picture of paraelectric perovskites from structural prototypes

  • 1. Theory and Simulations of Materials (THEOS), École Polytechnique Fedérale de Lausanne, 1015 Lausanne, Switzerland
  • 2. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 1015 Lausanne, Switzerland
  • 3. Designed Material Technologies, LLC, P.O. Box 14548, Richmond, VA 23221-9998, US
  • 4. John A. Paulson School of Engineering and Applied Sciences, Harvard University, 29 Oxford Street, Cambridge, MA 02138, USA
  • 5. Robert Bosch LLC, Research and Technology Center, Cambridge, Massachusetts 02142, USA
  • 6. Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, Michigan 48859, US

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Description

This work details how to determine structural prototypes for the cubic perovskite structure that are used to study the B-site displacements in the cubic, paraelectric phase. Car-Parrinello MD simulations of cubic barium titanate (BaTiO3) show the titanium displacements from the undistorted cubic structure. Using a systematic symmetry analysis we construct microscopic templates, i.e. representative structural models in the form of supercells that satisfy a desired point symmetry but are built from the combination of lower-symmetry primitive cells. Density functional theory calculations, using the microscopic templates as starting structures for a relaxation, are carried out to find structural prototypes of BaTiO3 with local polar distortions but with cubic point symmetry. The stability of these structures is studied as a function of volume and with respect to the zone-boundary phonons of pristine cubic BaTiO3. The stable distortions patterns for BaTiO3 are investigated for other titanates and for a handful of niobates and zirconates.

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References

Preprint
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, G. Pizzi, arXiv preprint (2021), submit/3831960.

Journal reference
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G.Pizzi, Phys. Rev. Research 4, L012042 (2022), doi: 10.1103/PhysRevResearch.4.L012042