IV. Conclusion
In this paper, we have illustrated and discussed the effect of sulfur doping of the zirconium dioxide ZrO2. In fact, we have applied the gradient generalized approximation GGA. This material dos not present any magnetic behavior, since a perfect symmetry is present between up and down density of states. Also, this pure material is a semiconductor with a direct band gap value 3.1 eV. The used concentrations of sulfur doping are: 5%, 9%, 14% and 18%. Such concentration values are below the percolation threshold. Moreover, the doping with 5% of sulfur make appear a band gap value of 2.3 eV. Such value is confirmed by the band structure diagrams. The obtained band gap value of 2.3 eV, when doping 5% of sulfur in this work is an agreement when doping ZrO2 with experimental studies. We also deduce the band gap value 1.2 eV when doping this material with 9% of sulfur.