| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1543678 | Physica E: Low-dimensional Systems and Nanostructures | 2016 | 6 Pages |
•Determination of the coupling nature between the two impurity manganese Jdd.•Coupling nature between the valence and conduction band and d electrons of the Mn impurities.•Obtaining the spin polarized optical gap for different concentration of manganese.•Decrease in the optical gap for the spin up and the increase of the latter for the spin down.•Identification of the peaks present in the dielectric function diagram.
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.
