THIN-LAYERS OF GALLIUM-ARSENIDE - A MOLECULAR-ORBITAL STUDY

The quasirelativistic INDO/1 method has been used to generate molecular orbitals for some {GaAs}n clusters up to 160 atoms. On the basis of these one-electron energy levels the density of states (DOS) and density of hole functions have been calculated. Various projections of DOS functions are discussed. The calculations are compared with those generated by periodic crystal orbitals of the EHT quality and with experimental ESCA spectra on thin layers of GaAs.