2026-06-05T07:10:00Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:1259 2022-02-22T08:58:25Z openaire_data community-mcarchive

Kotiuga, Michele Kozinsky, Boris Fornari, Marco Marzari, Nicola Pizzi, Giovanni Kotiuga, Michele Halilov, Samed Kozinsky, Boris Fornari, Marco Marzari, Nicola Pizzi, Giovanni 2022-02-22 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. text/plain application/zip application/zip application/zip application/zip application/zip application/zip text/markdown https://doi.org/10.24435/materialscloud:jc-ky oai:materialscloud.org:1259 mcid:2022.32 eng Materials Cloud https://doi.org/10.48550/arXiv.2107.04628 https://doi.org/10.1103/PhysRevResearch.4.L012042 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:k6-vp info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Paraelectricity perovskite group-subgroup relations MARVEL/OSP MaX A microscopic picture of paraelectric perovskites from structural prototypes info:eu-repo/semantics/other