Electronic and magnetic properties of V- and Cr-doped zinc-blende AIN

• 作者: T El-Achari F Goumrhar L B Drissi M Drissi El Bouzaidi R Ahl Laamara
• 来源期刊: 理论物理通讯（英文版）
• 年，卷（期）: 2021,（12）
• 所属期刊栏目: CONDENSED MATTER THEORY
• 页码范围: 168-175
• 页数: 8页
• 语种: 英文

摘要

The electronic and magnetic properties of the zinc-blende aluminum nitride doped with V and Cr are studied using the density functional theory(DFT),namely the KKR-CPA-PBE method.Pure AlN is found to be a wide band gap semiconductor,and doping V and Cr single impurities generate ferromagnetic half-metallic behavior.Moreover,the values of the formation energy reveal that these compounds are stable systems for all dopant concentrations.A self-consistent energy minimization scheme determines the ferromagnetic state as the stable magnetic state for V- and Cr-doping AlN.A double exchange mechanism is identified as the mechanism responsible for magnetism in our systems.When increasing doping impurities,the total magnetic moments increase linearly and the Curie temperature TC,calculated using the mean-field approximation,shows a significant change.The present findings reveal Cr-and V-doped zinc-blende AlN as potential candidates for high Curie temperature ferromagnetic materials.