Phase diagrams of epitaxial BaTiO3 ultrathin films from first principles -: art. no. 132904

Using a first-principles-based scheme, we determine the qualitative and quantitative effects of surface/interface, thickness and electrical boundary conditions on the temperature-misfit strain phase diagrams of epitaxial (001) BaTiO3 ultrathin films. The microscopic reasons leading to such effects are also revealed. (C) 2005 American Institute of Physics.