The manganese effect on the magnetism and optical properties especially interband transitions of zinc sulphide
Résumé
The electronic, magnetic and optical properties of Mn doped zinc sulphide (ZnS:Mn) were calculated with the FP-LAPW method by using the LSDA and LSDA+U approximations. The latter one is shown to be necessary to account for the strong electron correlation in the Mn 3d shell. With the increase of Mn2+ concentration, the band gap is decreased for the spin-up channel and increased for the spin-down channel. Furthermore, to calculate the correct exchange couplings d-d and sp-d of Mn-doped ZnS, we have applied the Hubbard U parameter on Mn-d states. The influence of this Hubbard U parameter on the optical, electronic and magnetic properties of ZnS:Mn is investigated. We found that U=6 eV gives good results for exchange couplings and optical properties close to the experimental ones. The magnetic coupling between neighboring Mn impurities in ZnS is found to be antiferromagnetic. (C) 2016 Elsevier B.V. All rights reserved.