First-Principles Calculation of Optical Spectra for Transition-Metal Impurities Doped in Zno and Zns

Abstract

ABSTRACTThe multiplet structures of Co2+ doped in ZnO, Co2+ doped in ZnS and Ni2+ doped in ZnS are calculated from first principles using the recently developed discrete variational-multielectron (DV-ME) method, in which the matrix elements of electron-electron repulsion are calculated numerically using the molecular orbitals obtained by cluster calculations. The transition probabilities between the multiplet states are also calculated from first principles using the many-electron wave functions obtained by the DV-ME calculations. The optical spectra of these materials are well reproduced, indicating that the effects of covalency and configuration interactions are properly taken into account in the present calculations.