Abstract
The structural and electronic properties of 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 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 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 formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of type interactions between copper atoms.
- Received 18 February 1997
DOI:https://doi.org/10.1103/PhysRevB.56.7189
©1997 American Physical Society