Electronic Structure of Ag2MoO4using Compton Spectroscopy: Experiment and LCAO Calculations

The isotropic experimental Compton profile of Ag2MoO4 is measured at an intermediate resolution using a 740 GBq(137)Cs Compton spectrometer. To compare the experimental momentum densities, theoretical Compton profiles have been deduced using Hartree-Fock (HF) and density functional theory (DFT) within linear combination of atomic orbitals (LCAO) method. It is seen thatDFT-WC1LYP (hybrid HF and DFT functionals) theory based Compton line shape is in better agreement with the measurement than other model calculations considered here. In addition, we have also measured the band structure and density of states (DOS) using presently employed LCAO method. The present data show direct band gap of 3.18 eV in Ag2MoO4 at G point of Brillouin zone.