Theory of polarization enhancement in epitaxial BaTiO3/SrTiO3 superlattices
J. B. Neaton, K. M. Rabe
Abstract
The spontaneous polarization of epitaxial BaTiO3/SrTiO3 superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter fixed to that of bulk SrTiO3, the computed superlattice polarization is enhanced above that of bulk BaTiO3 for superlattices with BaTiO3 fraction larger than 40%. In contrast to their bulk paraelectric character, the SrTiO3 layers are found to be tetragonal and polar, possessing nearly the same polarization as the BaTiO3 layers. General electrostatic arguments elucidate the origin of the polarization in the SrTiO3 layers, with important implications for other ferroelectric nanostructures.
Create a lesson
Related papers
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard et al.
First-principles theory of phonon renormalization from nonlinear electron-phonon interactions
Florian Kluibenschedl, Matthew Houtput, Jacques Tempere et al.
Spin-Lattice Dynamics and Interactions in Magnonic Spinels
Hari Paudyal, Yuri Suzuki, Michael E. Flatté et al.
Magnon-Phonon Dynamics in Multidimensional Antiferromagnetic Oxides
Yogendra Limbu, Michael E. Flatté, Durga Paudyal
Strain-Induced Metal-to-Insulator Transition in Antiferromagnetic SrCrO3 Thin Films
S. Jöhr, A. Carta, J. Moreno et al.
Tuning the Coercive Field in Ferroelectric Hf0.5Zr0.5O2-Al2O3 Heterostructures via Interfacial Charge Dynamics
Marshall B. Frye, Chanyoung Kim, Jeong-Woo Sun et al.