Fully relativistic analysis of the covalence effects for the isoelectronic 3d3 ions (Cr3+, Mn4+, Fe5+) in SrTiO3 Original Research Article

A model has been developed to account for the size dependent cohesive energy and melting temperature of nanocrystals. This model can deal with the thermodynamic properties of nanoparticles (spherical and non-spherical), nanowires and nanofilms with free surface or non-free surface (embedded in a matrix). The cohesive energy depression of nanocrystals has been predicted, and the conditions of superheating are obtained. It is found that the present theoretical results are consistent with the available experimental values.