Abstract
A self-consistent study of the energy bands in CuCl has been performed as a function of the lattice constant using the Hartree-Fock method. Correlation corrections are included. The principal results are that the upper valence band is formed mostly from the Cu 3d level and that for a normal lattice constant there is no indirect band gap; the direct band gap is calculated to be 4.0 eV and is at the Gamma point. With a decreasing lattice constant, a weak indirect gap developes between the valence band maximum at Gamma and a conduction band minimum at X. With a reduction of about 5% in the lattice constant, the indirect gap width has a value of about 2.0 eV. The results are discussed in the light of recent experimental data on CuCl.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
