2011/05/31 by Pablo Aguado‐Puente, Pablo Aguado-Puente, Pablo García‐Fernández +2 · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Acoustic Wave Resonator Technologies #Chemistry #Condensed matter physics #Coupling (piping) #Crystallography #Dielectric #Epitaxy #Ferroelectric and Piezoelectric Materials #Ferroelectricity #Materials science #Multiferroics and related materials #Nanotechnology #Optoelectronics #Physical chemistry #Physics #Piezoelectricity #Polarization (electrochemistry) #Superlattice #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.107.217601
published as Physical Review Letters 107, 217601 (2011) · 5 pages, 4 figures
openalex publication_date 2011/11/15 · arxiv created 2011/11/18 · arxiv updated 2015/05/28 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We report first-principles calculations on the coupling between epitaxial strain, polarization, and oxygen octahedra rotations in monodomain (PbTiO(3))(n)/(SrTiO(3))(n) superlattices. We show how the interplay between (i) the epitaxial strain and (ii) the electrostatic conditions can be used to control the orientation of the main axis of the system. The electrostatic constrains at the interface facilitate the polarization rotation and, as a consequence, we predict large piezoelectric responses at epitaxial strains smaller than those required considering only strain effects. In addition, ferroelectric (FE) and antiferrodistortive (AFD) modes are strongly coupled. Usual steric arguments cannot explain this coupling and a covalent model is proposed to account for it. The energy gain due to the FE-AFD coupling decreases with the periodicity of the superlattice, becoming negligible for n ≥ 3.