Electronic structure of the high-pressure modifications of copper chloride (CuCl), copper bromide (CuBr), and copper iodide (CuI).

Blacha A., Christensen N. E., Cardona M.

Max-Planck-Inst. Festkoerperforsch., Stuttgart , D-7000/80, Fed. Rep. Ger.

The absorption spectra of edge excitons in thin films of CuCl, CuBr, and CuI were measured as a function of hydrostatic pressure using the diamond-anvil technique. The measurements yield the pressure dependence of several exciton energies in the zinc-blende, the rhombohedral, and the tetragonal modifications of the Cu halides. The exptl. data are compared with band-structure calcns. performed with the linear-muffin-tin-orbital method. The valence bands of the rhombohedral and tetragonal phases of the copper halides are strongly influenced by the hybridization of copper 3d and halogen p states. This p-d hybridization is allowed by symmetry for all points of the Brillouin zone in all modifications studied. The edge excitons are interpreted as related to direct transitions at k = 0 between valence bands split by ligand-field and spin-orbit effects and an orbital singlet conduction band.

Physical Review B, 33 2413-21, 1986.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart