Ab initio study of SrTiO3 surfaces

Ab-initio study of SrTiO3 surfaces

We present rst-principles total-energy calculations of (001) surfaces of SrTiO 3. Both SrO-terminated and TiO 2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO 3 surfaces. The major diierences are in the details of the relaxed surface structures. Our calculations argue against the existence of a large ferroelectric relaxation in the surface ...

Ab initio study of point defects in the bulk and on surfaces of an SrTiO3 crystal

ab initio Study of Strain-Induced Ferroelectricity in SrTiO3

Valley lines on total-energy surfaces for the zone-center distortions of freestanding and in-plane strained SrTiO3 are investigated with a newly developed first-principles structure optimization technique [Jpn. J. Appl. Phys. 43 (2004), 6785]. The results of numerical calculations confirmed that the ferroelectricity is induced, and the Curie temperature is increased, by applying biaxial compres...

Ab initio study of BaTiO 3 surfaces

We have carried out first-principles total-energy calculations of ~001! surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated ~type I! and TiO2-terminated ~type II! surfaces are considered, and the atomic configurations have been fully relaxed. We found no deep-gap surface states for any of the surfaces, in agreement with previous theoretical studies. However, the gap is re...

Electronic structure and thermodynamic stability of double-layered SrTiO3„001... surfaces: Ab initio simulations

Eugene Heifets,1 Sergei Piskunov,2,3,4,* Eugene A. Kotomin,2,5 Yuri F. Zhukovskii,2,3 and Donald E. Ellis3 1California Institute of Technology, MS 139-74, Pasadena, California 91125, USA 2Institute of Solid State Physics, University of Latvia, 8 Kengaraga Street, Riga LV-1063, Latvia 3Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208-3108, USA 4Forschungszen...