Predictive computational design of multifunctional nanodielectrics

Abstract: In this talk, a new modeling approach is described for simulating the properties of dielectric nano/⁠microstructures with coupled polar and elastic degrees of freedom, as well as the dependence of these properties on the structure size, shape, morphology and applied conditions. The versatility of this approach is exemplified in studying the following systems: (i) Zn-⁠ZnO and ZnO-⁠TiO2 semiconducting core-⁠shell nanoparticles and the influence of their size, elastic anisotropy, microstructure and applied pressure on their optical properties; (ii) Ferroelectric PbTiO3 and BaTiO3 nanoparticles embedded in a dielectric medium, and the dependence on their polarization-⁠field topology and transitions on particle shape and size, dielectric medium strength, electric field, as well as other factors; (iii) Artificial layered-⁠oxide material exhibiting polar Goldstone-⁠like (or phason) excitations and its electrocaloric properties that are tuneable under a wide range of conditions. The results of these investigations highlight the great promise of functional nano/⁠microstructures for a variety of advanced engineering applications, including electrothermal energy interconversion, non-⁠volatile multibit memories, opto-⁠ and low-⁠power-⁠electronics, as well as metamaterials by design.