FP-LAPW study of anhydrous cadmium and silver oxalates: electronic structure and electron density topology

Abstract

Results of theoretical studies of electronic structure (full potential linearized augmented plane Wave method within DFT formalism as implemented in Wien2k package), electron density topology and bonding (Bader’s quantum theory of atoms in molecules topological analysis of total electron density obtained from FP-LAPW calculations) in anhydrous cadmium and silver oxalates are presented. Detailed analysis of calculated band structures, densities of states (total and projected ones) and bond critical points shows that despite the differences of crystal structure both these compounds reveal important similarities and suggests that one can expect that they should exhibit very similar properties and behavior during e.g. thermal decomposition process (which is in agreement with experiments).