Structural,electronic,and magnetic behaviors of 5d transition metal atom substituted divacancy graphene：A first-principles study  

作　　者：Rafique Muhammad 帅永 He-Ping Tan Hassan Muhammad 

机构地区：[1]School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China [2]Mehran University of Engineering and Technology, S.Z.A.B, Campus Khairpur Mir' s, Sindh, Pakistan

出　　处：《Chinese Physics B》2017年第5期304-312,共9页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.51522601 and 51421063);the Program for New Century Excellent Talents in University,China(Grant No.NCET-13-0173)

摘　　要：Structural, electronic, and magnetic behaviors of 5d transition metal（TM） atom substituted divacancy（DV） graphene are investigated using first-principles calculations. Different 5d TM atoms（Hf, Ta, W, Re, Os, Ir, and Pt） are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments,respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 e V in their spin up channel with 1.5 μB magnetic moment. Through density of states（DOS） analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.Structural, electronic, and magnetic behaviors of 5d transition metal（TM） atom substituted divacancy（DV） graphene are investigated using first-principles calculations. Different 5d TM atoms（Hf, Ta, W, Re, Os, Ir, and Pt） are embedded in graphene, these impurity atoms replace 2 carbon atoms in the graphene sheet. It is revealed that the charge transfer occurs from 5d TM atoms to the graphene layer. Hf, Ta, and W substituted graphene structures exhibit a finite band gap at high symmetric K-point in their spin up and spin down channels with 0.783 μB, 1.65 μB, and 1.78 μB magnetic moments,respectively. Ir and Pt substituted graphene structures display indirect band gap semiconductor behavior. Interestingly, Os substituted graphene shows direct band gap semiconductor behavior having a band gap of approximately 0.4 e V in their spin up channel with 1.5 μB magnetic moment. Through density of states（DOS） analysis, we can predict that d orbitals of 5d TM atoms could be responsible for introducing ferromagnetism in the graphene layer. We believe that our obtained results provide a new route for potential applications of dilute magnetic semiconductors and half-metals in spintronic devices by employing 5d transition metal atom-doped graphene complexes.

关 键 词：substituted impurity symmetric dilute complexes monolayer Fermi replace polarized doping 

分 类 号：O469[理学—凝聚态物理]