Communications in Theoretical Physics ›› 2021, Vol. 73 ›› Issue (12): 125702. doi: 10.1088/1572-9494/ac27a3

• Condensed Matter Theory • Previous Articles     Next Articles

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

T El-Achari1,2,(),F Goumrhar1,2,3,4,(),L B Drissi1,2,5,M Drissi El Bouzaidi1,2,6,R Ahl Laamara1,2   

  1. 1LPHE-Modeling and Simulations, Faculty Of Sciences, Mohammed V University in Rabat, Morocco
    2Centre of Physics and Mathematics, CPM- Morocco, Mohammed V University in Rabat, Morocco
    3Higher School of Education and Training of El Jadida (ESEF), Chouaib Doukkali University, El Jadida, Morocco
    4Laboratoire des Sciences de l'Ingenieur pour l'Energie, Ecole Nationale des Sciences Appliquees d El Jadida (ENSA-J), BP 1166, EL Jadida Plateau, 24002, Morocco
    5College of Physical and Chemical Sciences, Hassan II Academy of Sciences and Technology, Km 4, Avenue Mohammed VI, Rabat, Morocco
    6National School of Architecture of Tétouan (ENA), Abdelmalek Essaâdi University, Tétouan, Morocco
  • Received: 2021-08-07 Revised: 2021-09-13 Accepted: 2021-09-17 Published: 2021-12-01
  • Contact: F Goumrhar E-mail:tarik_elachari@um5.ac.ma;faycal.goumrhar@gmail.com

Abstract:

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.

Key words: AlN compounds, CPA-KKR-GGA method, Curie temperature, Ferromagnetic half-Metals, TM dopants