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Co-,fe-,Ni-doped and co-doped rutile GeO_(2):insights from ab-initio calculations

Communications in Theoretical Physics 2022年第4期74卷 113-126页

作者： R Essajai E Salmani M Bghour A Labrag f goumrhar M fahoume H Ez-Zahraouy Materials and Subatomic Physics Laboratory Faculty of SciencesIbn Tofail UniversityKenitraMorocco Group of Semiconductors and Environmental Sensor Technologies-Energy Research Center Faculty of ScienceMohammed V UniversityB.P.1014RabatMorocco Laboratory of Condensed Matter and Interdisciplinary Sciences Department of PhysicsFaculty of SciencesMohammed V UniversityP.O.Box 1014RabatMorocco Equipe des Matériaux Supraconducteursàhaute température critique Department of PhysicsIbn Zohr UniversityFaculty of SciencesBP:8106AgadirMorocco faculty of Applied Sciences Route Nationale N°10 citéAzrouAit MelloulIbn Zohr UniversityAit MelloulIbn Zohr UniversityMorocco Higher School of Education and Training of El Jadida(ESEf) Chouaib Doukkali UniversityEl Jadida 24000Morocco Laboratory of Physics of High Energy Modeling&Simulations(LPHE-MS)Faculty of SciencesMohammed V University of RabatIbn BatoutaB.P.1014 RabatMorocco Laboratoire des Sciences de l’Ingénieur pour l’Energie Ecole Nationale des Sciences Appliquées d’El Jadida(ENSA-J)BP 1166EL Jadida Plateau24002Morocco

Rutile germanium oxide(rutile GeO_(2)),a semiconductor,can act as a half-metallic compound and is a promising material for spintronic and optoelectronic *** were performed using the Korringa–Kohn–Rostoker(KKR)approach and the coherent potential approximation(CPA),which were further combined with two approximations,the local density approximation(LDA)and the self-interaction corrected LDA approximation(LDA-SIC),to study the electronic structure of bulk rutile GeO_(2) doped and co-doped with three transition-metal impurities:fe,Co,and *** doping value was set to 10%,while the co-doping level was set to 5%for each *** main findings of this work are:(1)a direct ultrawide bandgap of4.80 eV is observed and the rutile GeO_(2) exhibits an N-type semiconducting property.(2)Doped and co-doped GeO_(2) acquire a magnetic behavior and exhibit half-metallicity.(3)The mechanism responsible for these properties is also studied.(4)The critical temperature can reach 334 K when GeO_(2) is doped with fe,while it rises to 398 K when it is co-doped with fe and Co.(5)The spin polarization can be improved by *** can be inferred that rutile GeO_(2) doped or codoped with(Co,fe)transition metals can be considered to be potential candidates for spintronic and optoelectronic applications.

关键词： LDA approximation spintronic Curie temperature spin polarization LDA-SIC approximation rutile germanium oxide

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

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Communications in Theoretical Physics 2021年第12期73卷 168-175页

作者： T El-Achari f goumrhar L B Drissi M Drissi El Bouzaidi R Ahl Laamara LPHE-Modeling and Simulations Faculty Of SciencesMohammed V University in RabatMorocco Centre of Physics and Mathematics CPM-MoroccoMohammed V University in RabatMorocco Higher School of Education and Training of El Jadida(ESEf) Chouaib Doukkali UniversityEl JadidaMorocco Laboratoire des Sciences de l’lngenieur pour l’Energie Ecole Nationale des Sciences Appliquees d El Jadida(ENSA-J)BP 1166EL Jadida Plateau24002Morocco College of Physical and Chemical Sciences Hassan II Academy of Sciences and TechnologyKm 4Avenue Mohammed VIRabatMorocco National School of Architecture of Tetouan(ENA) Abdelmalek Essaadi UniversityTetouanMorocco

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 *** Al N is found to be a wide band gap semiconductor,and doping V and Cr single impurities generate ferromagnetic half-metallic ***,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 *** increasing doping impurities,the total magnetic moments increase linearly and the Curie temperature TC,calculated using the mean-field approximation,shows a significant *** 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

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