Design of high polarization low switching barrier hybrid improper ferroelectric perovskite oxide superlattices

M. J. Swamynadhan, Ayana Ghosh, Saurabh Ghosh

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Hybrid improper ferroelectricity is a useful tool to design ABO3/A′BO3 polar superlattices from non polar building blocks. In this study, we have designed high polarization-low switching barrier hybrid improper ferroelectric superlattices with efficient polarization, and polarization-magnetization switching properties above room temperature, using density functional theory and ab initio molecular dynamics simulations. Superlattices with a chemical formula of (AAlO3)m/(A′AlO3)n, where m/n = 1/1, 1/3, 3/1, 1/5 and 5/1, A, A′ = Lanthanide and Y cations are considered to outline the design principles behind polarization switching and (LaFeO3)3/(CeFeO3)1 is investigated for polarization-magnetization switching. We find that the unconventional switching paths via out-of-phase rotation QR− (a0a0c) and tilt precession QTP always yield lower switching barrier compared to those via in-phase rotation QR+ (a0a0c+) and tilt QT (aac0) of BO6 octahedra. Results from ab initio molecular dynamics simulations estimate the temperature at which the lowest energy barrier can be overcome. It is possible to tune the polarization switching barrier by tuning the tolerance factor, A,A′ cation radius mismatch and super lattice periodicity. For switching via QR−, the switching barrier varies exponentially with rotation angle, indicating how high switching barrier is expected for systems, away from cubic symmetry. We provide a recipe to overcome such a bottleneck by tuning superlattice periodicity. Finally, we have proposed the multiferroic device application concept through a proposed polarization-temperature hysteresis loop and magnetization switching.

Original languageEnglish
Pages (from-to)5942-5949
Number of pages8
JournalMaterials Horizons
Volume10
Issue number12
DOIs
StatePublished - Oct 13 2023

Funding

S. G. and M. J. S. sincerely acknowledge the funding support from DST-National Supercomputing Mission, File. No. DST/NSM/R&D_HPC_Applications/2021/34. The authors sincerely acknowledge SRMIST HPCC and IISC Bangalore Parampravega for providing computational resources. This research (A. G.) was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy. ORNL is managed by UT-Battelle, LLC, for DOE under Contract No. DE-AC05-00OR22725.

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