Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:433

Article

Thakur, Jyoti¹  Kashyap, Manish K.^2,3  Taya, Ankur²  Rani, Priti²  Saini, Hardev S.⁴  Reshak, A. H.^5,6 

[1] Kurukshetra Univ, Univ Coll, Dept Phys, Kurukshetra 136119, Haryana, India

[2] Kurukshetra Univ, Dept Phys, Kurukshetra 136119, Haryana, India

[3] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA

[4] Guru Jambheshwar Univ Sci & Technol, Dept Phys, Hisar 125001, Haryana, India

[5] Univ West Bohemia, New Technol Res Ctr, Univ 8, Plzen 30614, Czech Republic

[6] Univ Malaysia Perlis, Sch Mat Engn, Kangar 01007, Perlis, Malaysia

关键词: DFT;    FPLAPW;    Spintronics;    Graphene;   

DOI  :  10.1016/j.jmmm.2017.03.005

来源: Elsevier

【 摘 要 】

The appearance of vacancy defects could produce appropriate magnetic moment in graphene and the sensitivity to absorb atoms/molecules also increases with this. In this direction, a DFT study of embedding V and Nb atom in graphene containing monovacancies (MV) and divacancies (DV) is reported. Complete/almost complete spin polarization is detected for V/Nb embedding. The origin of magnetism has been identified via interaction of 3d-states of embedded atom with C-p states present in the vicinity of embedded site. The band structures have been analyzed to counter the observed semiconducting nature of graphene in minority spin on embedding V/Nb atom. The isosurface analysis also confirms the induced magnetism of present nanosystems. The present results reveal that these nanosystems have the potential for futuristic applications like spintronics and energy resources. (C) 2017 Elsevier B.V. All rights reserved.

【 授权许可】

Free