Atomistic simulation studies of technologically important oxides

Abstract

The methodology for obtaining potential-energy function parameters by empirical procedures is discussed, and the strengths and limitations of the technique are highlighted. Studies of three important and structurally complex oxides using lattice-simulation techniques that incorporate the Mott–Littleton method, based upon empirically derived potentials are described. These are the high-T_c superconductor La₂CuO₄, the electro-optic device material LiNbO₃ and the sensor and pigment material TiO₂.