The effect of nitrogen doping on magnetic and electronic properties of Fe0.98TM0.02S2 pyrite (TM=V or Cr): Ab-initio calculations

The ab-initio calculations, based on the Korringa–Kohn–Rostoker approximation combined with Coherent Potential Approximation (KKR-CPA) and the local density approximation (LDA) have been used to study the electronic and magnetic properties of 3% of N-doped Fe0.98TM0.02S2 (TM=V or Cr) pyrite. The N is occurred as a non-metallic impurity to evaluate its effect on conductivity type and the stability of the studied systems. Our investigation confirms the p-type conductivity.The stabilization of the ferromagnetic state in N-doped Fe0.98V0.02S2 is observed due to the incorporation of N impurity. The majority-spin related to t2g+ is located around the Fermi level. And the ferromagnetic state connected to the half metal is potentially utilized in spintronic field.In Fe0.98Cr0.02S1.97N0.03, the 3% of N induced a hybridization between (Cr[3d] and N[2p]). We predicted an enlargement of the peak of the Cr[3d]. In addition, the total moment of the studied systems is augmented as well as the Curie temperature (TC).