Defect driven magnetism in doped SnO2 nanoparticles: Surface effects

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:407

Article

Pushpa, Raghani¹  Kumar, Pankaj¹  Ramanujam, Balaji¹  Punnoose, Alex¹ 

[1] Boise State Univ, Dept Phys, Boise, ID 83725 USA

关键词: Density functional theory;    Defects;    Defect formation energies;    Magnetism;   

DOI  :  10.1016/j.jmmm.2016.01.050

来源: Elsevier

【 摘 要 】

Magnetism and energetics of intrinsic and extrinsic defects and defect clusters in bulk and surfaces of SnO2 is investigated using first-principles to understand the role of surfaces in inducing magnetism in Zn doped nanoparticles. We find that Sn vacancies induce the largest magnetic moment in bulk and on surfaces. However, they have very large formation energies in bulk as well as on surfaces. Oxygen vacancies on the other hand are much easier to create than Vsn, but neutral and V-62 vacancies do not induce any magnetism in bulk as well as on surfaces. Vol induce small magnetism in bulk and on (001) surfaces. Isolated Znsr, defects are found to be much easier to create than isolated Sn vacancies and induce magnetism in bulk as well on surfaces. Due to charge compensation, Zn-sn + V-o defect cluster is found to have the lowest formation energy amongst all the defects; it has a large magnetic moment on (001), a small magnetic moment on (110) surface and non-magnetic in bulk. Thus, we find that Zn-sn, and Zn-sn + V-o defects on the surfaces of Sn02 play an important role in inducing the magnetism in Zn-doped SnO2 nanoparticles. (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

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