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 betwe en the atoms at both sides of the different film and film-substrate in terfaces has been used to qualitatively predict their relative in-plan e positioning and orientation. The method has been applied to YBa2Cu3O 7 (YBCO), CeO2 and SrTiO3 films on yttria stabilized zirconia (YSZ) (1 00) and MgO(100) single crystals. It allows to predict cube-on-cube ep itaxial growth of CeO2 on YSZ(100) and SrTiO3 on MgO(100). [OOh] orien ted YBCO epitaxial growth should take place on the buffers with [OhO] axes rotated 45 degrees away from [100] direction of CeO2, and paralle l to [100] direction on SrTiO3. The computed relationships are in agre ement 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.