Influence of Mn concentration on the electronic and magnetic properties of Mn doped β-Ge3N4: A first-principles study

• Published in: Journal of magnetism and magnetic materials 2012-09, Vol.324 (19), p.2972-2976
• Main Authors: Wang, V., He, H.P., Zhang, S.L., Ma, N., Xiao, W., Zhang, E.H., Dou, H.Q.
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron states; Electronic structure; Exact sciences and technology; Exchange and superexchange interactions; Ferromagnetic semiconductor; First-principles calculation; Magnetic properties and materials; Magnetic semiconductors; Magnetically ordered materials: other intrinsic properties; Methods of electronic structure calculations; Physics; Studies of specific magnetic materials
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2012.04.021

The influence of Mn concentration on the electronic and magnetic properties of Mn doped β-Ge3N4 was investigated by using first-principles calculations based on density functional theory. Our results show that Mn atoms prefer occupying Ge sites and have a tendency to cluster. The electronic and magnetic properties of the system with Mn doping are closely related to Mn concentration. As Mn concentration increases from 5.56% to 11.11%, the conductivity of the system transforms from semiconductivity to half-metallicity, and the spin states of Mn 3d electrons also transit from low-spin to high-spin states. Our detailed analyses of electronic structure reveal that the ferromagnetic coupling between the Mn atoms induces the high spin-states of Mn 3d electrons and the half-metallicity of the system. ► The Mn doped Ge3N4 switch from semiconductor to half-metal as the Mn concentration increases. ► The magnetic moment of Mn ion increases from 0.82μB to 2.50μB as the Mn concentration increases. ► The ferromagnetic coupling between Mn atoms induces the high spin-states of Mn 3d electrons. ► The ferromagnetic coupling between Mn atoms also results inthe half-metallicity of the system.