Band structure and chemical bonding in Cu2O and Ag2O oxides

The band structure, total and projected densities of states, and distributions of the valence and difference electron densities for copper and silver oxides are calculated in the framework of the density functional theory in the local approximation with ab initio norm-conserving pseudopotentials in the basis set of pseudoatomic orbitals. The results obtained are compared with the experimental data and calculations performed by other authors. The energy spectrum and spatial distribution of electrons in crystals are similar to each other. Metal ions are bonded to each other through charge density channels with a weakly pronounced maximum at the center of the empty tetrahedron.