Simulation of epitaxial growth of CeO2 on YSZ(100) and SrTiO3 on MgO(100) for YBa2Cu3O7-x deposition

A simulation based on the optimization of the interaction energy between the atoms at both sides of the different film and film-substrate interfaces has been used to qualitatively predict their relative in-plane positioning and orientation. The method has been applied to YBa2Cu3O7 (YBCO), CeO2 and SrTiO3 films on yttria stabilized zirconia (YSZ) (100) and MgO(100) single crystals. It allows to predict cube-on-cube epitaxial growth of CeO2 on YSZ(100) and SrTiO3 on MgO(100). [OOh] oriented YBCO epitaxial growth should take place on the buffers with [OhO] axes rotated 45 degrees away from [100] direction of CeO2, and parallel to [100] direction on SrTiO3. The computed relationships are in agreement to the results obtained in laser ablation deposited YBCO/YSZ(100), YBCO/CeO2/YSZ(100), YBCO/MgO(100) and YBCO/SrTiO3/MgO structures as well as other reported results. (C) 1998 Elsevier Science S.A.