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国家自然科学基金(91021017)

作品数:1 被引量:2H指数:1
发文基金:北京市自然科学基金国家自然科学基金国家重点基础研究发展计划更多>>
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Electronic structure and magnetic properties of substitutional transition-metal atoms in GaN nanotubes被引量:2
2014年
The electronic structure and magnetic properties of the transition-metal (TM) atoms (Sc-Zn, Pt and Au) doped zigzag GaN single-walled nanotubes (NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6-16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Co- doped GaN NTs induce the largest local moment of 4#B among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it.
张敏史俊杰
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