The effect of nitrogen doping on magnetic and electronic properties of Fe_0.98TM_0.02S₂ pyrite (TM=V or Cr): Ab-initio calculations

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• 作者：Younes Ziat^a ; ^{ziat.younes@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Zakaryaa Zarhri^a ; Maryama Hammi^b ; Amine Slassi^a ; Siham Echihi^b ; ^c ; Abdallah El Kenz^a ; Abdelilah Benyoussef^a
• 关键词：FeS2 pyrite ; P-type ; Half metallic ; Ferromagnetic ; Curie temperature (TC)
• 刊名：Solid State Communications
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：237-238
• 期：Complete
• 页码：5-9
• 全文大小：2172 K

文摘

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 Fe_0.98TM_0.02S₂ (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 Fe_0.98V_0.02S₂ is observed due to the incorporation of N impurity. The majority-spin related to ${\mathit{t}}_{2g}^{+}$ is located around the Fermi level. And the ferromagnetic state connected to the half metal is potentially utilized in spintronic field.

In Fe_0.98Cr_0.02S_1.97N_0.03, 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 (T_C).