Electron States in Semiconducting Compounds and Their Ternary Alloys

Available from UMI in association with The British Library. Self-consistent energy band calculations have been performed for Si, Ge, CdS, CdSe, and the lead salts group with local density functional potential, using LMTO method in the atomic sphere approximation. The exchange and correlation effects are also treated in the non-local approximation of Langreth-Mehl. Improved values for the energy gap are obtained by considering changes in the polarization of the valence charge distribution. Calculations of the band structures of II-VI semiconductors and their alloys, including relativistic and d-band effects, are presented and compared with experimental results. Self-consistent spin polarized band structure calculations have also been performed for Cd_{1-x}Mn _{x}Te alloys and the binary constituents in various phases. We discuss the phase stability, magnetic properties, sp-d hybridization, and the unusual electronic structure of these semimagnetic semiconductors. The X-ray absorption edges based on the conduction band states for binary and ternary II-VI and Mn doped II-VI compounds have been calculated for Cd and Te L edges, and Zn and Mn K edges.