Electronic structure of trigonal and amorphous Se and Te

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Abstract
The electronic structure of trigonal and amorphous Se and Te is investigated using the empirical pseudopotential method (EPM), charge-density calculations, and simple tight-binding models. Band structures and electronic densities of states are obtained which are in excellent agreement with recent photoemission measurements. The tight-binding models are used to obtain analytic expressions for the energy bands and to interpret the EPM band structures in terms of real-space orbital-orbital interactions. Charge-density calculations obtained as a function of energy and evaluated within specific energy intervals are used to interpret various structure in the density of states. Specifically certain easily resolvable peaks in the experimental photoemission spectra are associated with intrachain and interchain localized states, respectively. By taking only short-wavelength components of the charge density, a bonding charge can be defined which gives an estimate of the intrachain vs interchain bonding strengths. The trigonal results along with model calculations to investigate the effects of bond-angle variations on chains and the presence of eight- and six-fold rings of bonds are used to interpret the changes observed in the experimental spectra of amorphous Se and Te. A new model of amorphous Se is proposed.