caa a22 4500 388021764 CHVBK 20180307124926.0 cr unu---uuuuu 161130e199807 xx s 000 0 eng 10.1557/JMR.1998.0262 doi S0884291400044988 pii (NATIONALLICENCE)cambridge-10.1557/JMR.1998.0262 Chen S. P. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 Compositional and physical changes on perovskite crystal surfaces [Elektronische Daten] [S. P. Chen] The surface composition of BaTiO3, SrTiO3, and CaTiO3 perovskite (100) surface is determined by shell-model calculations. The TiO2-terminated surface is energetically favorable for BaTiO3 and SrTiO3, which is consistent with experimental observations on SrTiO3. On the other hand, the CaO-terminated surface is preferred for CaTiO3 where Ca2+ is the smallest 2+ cation in these titanates. Ions on (100) surface rumple and induce surface dipoles. The surface ferroelectric polarization stabilizes the surface and changes its sign as the surface composition changes from TiO2 to CaO. This phenomenon is expected to affect the stability and properties of epitaxial films on perovskite substrates. Copyright © Materials Research Society 1998 Journal of Materials Research Cambridge University Press 13/7(1998-07), 1848-1852 0884-2914 13:7<1848 1998 13 JMR https://doi.org/10.1557/JMR.1998.0262 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1557/JMR.1998.0262 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Chen S. P. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 NATIONALLICENCE 773 0- Journal of Materials Research Cambridge University Press 13/7(1998-07), 1848-1852 0884-2914 13:7<1848 1998 13 JMR CC0 http://creativecommons.org/publicdomain/zero/1.0 nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-cambridge