Design of broad and large physical responses from atomistic simulations

Abstract

Using an effective Hamiltonian scheme within classical Monte Carlo simulations, we numerically investigate the effect of epitaxial strain on various physical quantities of the promising lead-free $(1\ensuremath{-}x)\mathrm{Ba}({\mathrm{Zr}}_{0.2}{\mathrm{Ti}}_{0.8}){\mathrm{O}}_{3}--x({\mathrm{Ba}}_{0.7}{\mathrm{Ca}}_{0.3}){\mathrm{TiO}}_{3}$ solid solutions for different compositions. It is found that some combinations of strain and concentration lead to physical responses that are not only broad with temperature around 300 K but also large, including dielectric and piezoelectric coefficients. The origins of these useful and striking features are revealed.