Electrical Energy Storage From First Principles

Dielectric capacitors are particularly suitable to store the electrical energy of a fast-changing nature. Here, we present review recent applications first principles and first-principles-based effective Hamiltonian approaches study storage in ferroelectrics, lead-free antiferroelectrics, relaxor nitride semiconductors. Specifically, these used investigate density efficiency perovskite BaTiO 3 , PbTiO KNbO ferroelectrics; Bi 1− x R FeO antiferroelectric solid solutions (where is rare-earth ion); Ba(Zr,Ti)O epitaxial AlN/ScN superlattices. Ultrahigh densities efficiencies predicted some compounds. In addition, phenomenological models analyze understand results. Consequently, numerical methods simple detailed here can be easily employed design novel nonlinear dielectrics with further enhanced performance.