Get access

Electronic structure and Compton profiles of CdO and HgO



We present the first ever measured experimental electron momentum densities of CdO and HgO at an intermediate resolution using 20 Ci 137Cs Compton spectrometer. The measurements are compared with the theoretical Compton profiles using density functional theory (DFT) and hybridization of DFT with the Hartree–Fock as embodied in linear combination of atomic orbitals (LCAO) scheme. In addition, we have also calculated the energy bands and density of states using the full potential linearized augmented plane wave method and the LCAO schemes. It is seen that the hybridization scheme, which overestimates the band gap, gives a better agreement with the experimental profiles. A comparative nature of bonding is also discussed in terms of equal-valence-electron-density scaling of both the experimental profiles and valence charge densities.

Get access to the full text of this article