First-principles prediction of half-metallic ferromagnetic in Mn doped β-Ge3N4

Wang Wei; Zhang Shengli; Xiao Wei; Zhang Erhu; Gong Baihua

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First-principles prediction of half-metallic ferromagnetic in Mn doped β-Ge3N4

Wang Wei 1 #,Zhang Shengli 1 *,Xiao Wei 2,Zhang Erhu 1,Gong Baihua 1

1.Department of Applied Physics, Xi\'an Jiaotong University

2.School of Materials Science & Engineering, University of Science and Technology Beijing

*Correspondence author

#Submitted by

Subject:

Funding: the Cultivation Fund of the Key Scientific and Technical Innovation Project，Ministry of Education of China （No.NO 708082), RFDP and SRF-ROCS-SEM）

Opened online:17 September 2010

Accepted by: none

Citation: Wang Wei,Zhang Shengli,Xiao Wei.First-principles prediction of half-metallic ferromagnetic in Mn doped β-Ge3N4[OL]. [17 September 2010] http://en.paper.edu.cn/en_releasepaper/content/4385289

The structural, electronic and magnetic properties of Mn doped β-Ge3N4 as a function of Mn content are calculated using first-principles calculations. The results show that the Mn impurities prefer substitutional sites Ge ions and have a tendency to cluster. The Mn doped Ge3N4 compounds always show a clear half-metallic character as the Mn content x is lower than 16.7%. For Mn 3d electrons, a transition from low spin states at x=5.5% to high spin states at higher concentrations (x≥11.1%) is observed. The Mn impurity is a p-type dopant which introduces hole-carriers, and leads the Ge3N4 to show a ferromagnetic property. The ferromagnetic coupling in Mn doped Ge3N4 is attributed to the hole-mediated interactions. The calculated Tc based on mean-field approximation is higher than 500 K at a Mn content (x) of 11.1%, and decreases with the increase of Mn cluster size. This half-metallic ferromagnetism with an estimated Tc above room temperature makes Mn doped β-Ge3N4 being a potential class of functional materials which could be used as a basic material in spintronic devices.

Keywords:Diluted magnetic semiconductors; First-principles calculations; Germanium nitride

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