A microscopic picture of paraelectric perovskites from structural prototypes

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:jc-ky
Related Identifier https://doi.org/10.48550/arXiv.2107.04628
Related Identifier https://doi.org/10.1103/PhysRevResearch.4.L012042
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:k6-vp
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1259
Provenance
Creator Kotiuga, Michele; Halilov, Samed; Kozinsky, Boris; Fornari, Marco; Marzari, Nicola; Pizzi, Giovanni
Publisher Materials Cloud
Contributor Kotiuga, Michele; Kozinsky, Boris; Fornari, Marco; Marzari, Nicola; Pizzi, Giovanni
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/plain; application/zip; text/markdown
Discipline Materials Science and Engineering