Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

The unique site substitution of Zn in the structure of tetragonal Cu3Zn2Sb2 and the substitution of Cu in the binary InPd3, followed by the formation of Cu5Zn3Sb2 and InPd2Cu has been addressed from fundamental perspectives. First principles total energy calculations, and semi-empirical electronic structure calculations using both the density of states, crystal orbital Hamilton population, and Mulliken population analysis were performed to understand the observed compositional range for both the titled cases and to address the “coloring problem” for the experimentally observed site preferences.