Interplay between ferroelectricity and metallicity in BaTiO3

DOI

We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO3. Using first-principles density functional theory, we calculate the effects of electron and hole doping, first by introducing a hypothetical background charge, and second through the introduction of explicit impurities (La, Nb and V for electron doping, and K, Al and Sc for hole doping). We find that, apart from a surprising increase in polarization at small hole concentrations, both charge-carrier types decrease the tendency towards ferroelectricity, with the strength of the polarization suppression, which is different for electrons and holes, determined by the detailed structure of the conduction and valence bands. Doping with impurity atoms increases the complexity and allows us to identify three factors that influence the ferroelectricity: structural effects arising largely from the size of the impurity ion, electronic effects from the introduction of charge carriers, and changes in unit-cell volume and shape. A competing balance between these contributions can result in an increase or decrease in ferroelectricity with doping.

Identifier
DOI https://doi.org/10.24435/materialscloud:f4-94
Related Identifier https://arxiv.org/abs/2104.00448
Related Identifier https://doi.org/10.1039/D1TC01868J
Related Identifier https://pubs.rsc.org/en/content/articlelanding/2021/tc/d1tc01868j
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:yr-m7
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:859
Provenance
Creator Michel, Veronica F.; Esswein, Tobias; Spaldin, Nicola A.
Publisher Materials Cloud
Contributor Esswein, Tobias; Spaldin, Nicola A.
Publication Year 2021
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 application/zip; text/plain; text/markdown
Discipline Materials Science and Engineering