ELECTRONIC-STRUCTURE AND PROPERTIES OF CU2O

The structural and electronic properties of Cu2O have been investigate d using the periodic Hartree-Fock, method and a posteriori density-fun ctional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bondin g in Cu2O are analyzed and compared with x-ray photoelectron spectrosc opy 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 agr eement with the available experimental data. The effective electron an d hole masses have been evaluated for Cu2O at the center of the Brillo uin zone. The calculated interaction energy between the two interpenet rated frameworks in the cuprite structure is estimated to be around -6 .0 kcal/mol per Cu2O 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)-d(10) type interactions between copper atoms.