Magnetic properties in (Mn,Fe)-codoped ZnO nanowire

Using the first-principles density functional theory, we have studied the electronic structures and magnetic properties of Mn/Fe codoped ZnO nanowires systematically. The calculated results of formation energy indicate that the configuration of the lowest energy where Mn and Fe atoms form nearest neighbors on the outer cylindrical surface layer along the [0001] direction, will be determined. The magnetic coupling of 8 types of Mn/Fe codoped ZnO nanowires was investigated and ferromagnetic state was found in certain configurations. The mechanism is from the fierce hybridization between 3d of Mn and Fe with O 2p near the Fermi level. The relative energy difference for configuration VIII is 0.221 eV, which indicates that room temperature ferromagnetism could be obtained in such a system and Mn/Fe codoped ZnO nanowires are a promising nanoscale spintronic material. (C) 2013 Elsevier B. V. All rights reserved.

Lu, P. F.Ministry of Education China (författare)
Cong, Z. X.Beijing University of Posts and Telecommunications (BUPT) (författare)
Yu, Z. Y.Ministry of Education China (författare)
Cai, N. N.Ministry of Education China (författare)
Zhang, X. L.Ministry of Education China (författare)
Gao, T.Sichuan University (författare)
Wang, Shu Min,1963Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)shumin (författare)
Ministry of Education ChinaBeijing University of Posts and Telecommunications (BUPT) (creator_code:org_t)

Av författaren/redakt...: Cao, H. W.; Lu, P. F.; Cong, Z. X.; Yu, Z. Y.; Cai, N. N.; Zhang, X. L.; visa fler...; Gao, T.; Wang, Shu Min, 1 ...; visa färre...

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