Predictive ab-initio computations of properties of ferroelectric materials

We present a newly developed, ab-initio, self-consistent procedure for predictive calculations of electronic and related properties of ferroelectric materials. Known as the Bagayoko, Zhao, amd Williams (BZW) procedure, this approach resolves the long-standing disagreement between experimental and theoretical conduction bands, in general, and band gaps, in particular, for ferroelectrical materials and other semiconductors. We discuss applications to tetragonal BaTiO3 and implications for molecules and bandgap engineering as well as the nuclear shell model.