Electronic structure and properties ofCu2O

Abstract

The structural and electronic properties of ${\mathrm{Cu}}_{2}\mathrm{O}$ have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in ${\mathrm{Cu}}_{2}\mathrm{O}$ are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for ${\mathrm{Cu}}_{2}\mathrm{O}$ at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per ${\mathrm{Cu}}_{2}\mathrm{O}$ formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of ${d}^{10}{\ensuremath{-}d}^{10}$ type interactions between copper atoms.