Surface and morphological studies of CaTiO3

Compounds with ABO3 structure, such as perovskite family, have been intensively investigated. This interest is because the potential of technological applications of these materials in several fields due to the diversity of their physical properties [1]. Among the compounds that present this kind of structure, calcium titanate (CaTiO3) has interesting semiconductor properties, often explored due to its biocompatibility, photoluminescent properties, sensor response, etc [2,3]. CaTiO3 is generally found with orthorhombic symmetry at room temperature (space group Pbnm). In addition, two phase transitions are known: at 1384 K and 1523K, to tetragonal (space group I4/mcm) and cubic (space group Pm3m), respectively [4]. This work consists in a theoretical study applied to CaTiO3 in order to generate information at bulkand surface-level. The calculations of the bulk and surfaces structures of CaTiO3 was elaborated by DFT method and PBE functional, implemented in VASP code [5]. All the low indices surfaces were calculated. The results indicated the order of the surfaces stabilities, allowing therefore the elaboration of the theoretical morphology of the system according to the Wulff method [6]. Figure 1 presents the surface energies and the Wulff crystal of the CaTiO3. 12 a 17/Nov, 2017, Águas de Lindóia/SP, Brasil Moreover, all results were compared with experimental particles of CaTiO3 and were used to explain the morphological transitions.