Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles

Abstract

The effect of in-plane strain on the nonlinear dielectric properties of SrTiO3 epitaxial thin films is calculated using density-functional theory within the local-density approximation. Motivated by recent experiments, the structure, zone-center phonons, and dielectric properties with and without an external electric field are evaluated for several misfit strains within +-3% of the calculated cubic lattice parameter. In these calculations, the in-plane lattice parameters are fixed, and all remaining structural parameters are permitted to relax. The presence of an external bias is treated approximately by applying a force to each ion proportional to the electric field. After obtaining zero-field ground state structures for various strains, the zone-center phonon frequencies and Born effective charges are computed, yielding the zero-field dielectric response. The dielectric response at finite electric field bias is obtained by computing the field dependence of the structure and polarization using an approximate technique. The results are compared with recent experiments and a previous phenomenological theory. The tunability is found to be strongly dependent on the in-plane lattice parameter, showing markedly different behavior for tensile and compressive strains. Our results are expected to be of use for isolating the role of strain in the tunability of real ultrathin epitaxial films.

arXiv comment11 pages, with postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/ant_srti/index.html

References in corpus (6)

• Phase transitions in BaTiO${}_3$ from first principles
• A First-Principles Approach to Insulators in Finite Electric Fields
• Theory of polarization enhancement in epitaxial BaTiO${}_3$/SrTiO${}_3$ superlattices
• Effect of quantum fluctuations on structural phase transitions in SrTiO_3 and BaTiO_3
• Theory of structural response to macroscopic electric fields in ferroelectric systems
• Path Integral Monte Carlo Study of a Model 2D Quantum Paraelectric

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