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

作　　者：T El-Achari F Goumrhar L B Drissi M Drissi El Bouzaidi R Ahl Laamara 

机构地区：[1]LPHE-Modeling and Simulations,Faculty Of Sciences,Mohammed V University in Rabat,Morocco [2]Centre of Physics and Mathematics,CPM-Morocco,Mohammed V University in Rabat,Morocco [3]Higher School of Education and Training of El Jadida(ESEF),Chouaib Doukkali University,El Jadida,Morocco [4]Laboratoire des Sciences de l’lngenieur pour l’Energie,Ecole Nationale des Sciences Appliquees d El Jadida(ENSA-J),BP 1166,EL Jadida Plateau,24002,Morocco [5]College of Physical and Chemical Sciences,Hassan II Academy of Sciences and Technology,Km 4,Avenue Mohammed VI,Rabat,Morocco [6]National School of Architecture of Tetouan(ENA),Abdelmalek Essaadi University,Tetouan,Morocco

出　　处：《Communications in Theoretical Physics》2021年第12期168-175,共8页理论物理通讯（英文版）

基　　金：the Académie Hassan II des Sciences et Techniques,Morocco,for its financial support。

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 Al N 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 Al N.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 zincblende Al N as potential candidates for high Curie temperature ferromagnetic materials.

关 键 词：AlN compounds CPA-KKR-GGA method Curie temperature Ferromagnetic half-Metals TM dopants 

分 类 号：O469[理学—凝聚态物理]