Shved V. Electronic properties of crystals and solid solutions AIV, AIIIBV and AIIBVI doped with transition elements

The results of calculations of the spin polarized electron energy spectra and total and partial density of electronic states of semiconductor crystals and solid solutions AIV, AIIIBV and AIIBVI doped with transition elements have been presented. The accounting of the strong correlation of d-electrons of transition elements was done . We found that the electron energy spectrum and the density of electronic states for opposite spins in semiconductors, doped with transition metals, are asymmetric, indicating the existence of a nonzero magnetic moment of the supercell. It was found that taking into account the strong correlations of d-electrons of the Zn and Cd atoms in crystals AIIBVI simultaneously leads to improved values of interband energy gap and the the energy values of the narrow d-bands. This effect is manifested in AIV and AIIIBV crystals, doped with the d-elements, to a lesser extent. The influence of additional alloying with non-transition elements on the appearing of the magnetic ordering in crystals doped with transition metals has been revealed. The structure of the electronic energy bands in the valence band and the conduction band have been described in detail.