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

作　　者：R Essajai E Salmani M Bghour A Labrag F Goumrhar M Fahoume H Ez-Zahraouy 

机构地区：[1]Materials and Subatomic Physics Laboratory,Faculty of Sciences,Ibn Tofail University,Kenitra,Morocco [2]Group of Semiconductors and Environmental Sensor Technologies-Energy Research Center,Faculty of Science,Mohammed V University,B.P.1014,Rabat,Morocco [3]Laboratory of Condensed Matter and Interdisciplinary Sciences,Department of Physics,Faculty of Sciences,Mohammed V University,P.O.Box 1014,Rabat,Morocco [4]Equipe des Matériaux Supraconducteursàhaute température critique,Department of Physics,Ibn Zohr University,Faculty of Sciences,BP:8106,Agadir,Morocco [5]Faculty of Applied Sciences,Route Nationale N°10 citéAzrou,Ait Melloul,Ibn Zohr University,Ait Melloul,Ibn Zohr University,Morocco [6]Higher School of Education and Training of El Jadida(ESEF),Chouaib Doukkali University,El Jadida 24000,Morocco [7]Laboratory of Physics of High Energy,Modeling&Simulations(LPHE-MS),Faculty of Sciences,Mohammed V University of Rabat,Ibn Batouta,B.P.1014 Rabat,Morocco [8]Laboratoire des Sciences de l’Ingénieur pour l’Energie,Ecole Nationale des Sciences Appliquées d’El Jadida(ENSA-J),BP 1166,EL Jadida Plateau,24002,Morocco

出　　处：《Communications in Theoretical Physics》2022年第4期113-126,共14页理论物理通讯（英文版）

摘　　要：Rutile germanium oxide(rutile GeO_(2)),a semiconductor,can act as a half-metallic compound and is a promising material for spintronic and optoelectronic applications.Calculations 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 Ni.The doping value was set to 10%,while the co-doping level was set to 5%for each impurity.The 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 co-doping.It 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 

分 类 号：O469[理学—凝聚态物理]