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Ferromagnetism in Li-doped ZnO nanowires with Zn vacancies
Cai Ningning,Cao Huawei,Zhang Xianlong,Lu Pengfei *
Key Laboratory of Information Photonics and Optical Communications ,Beijing University of Posts and Telecommunications
*Correspondence author
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Funding: none
Opened online:30 July 2014
Accepted by: none
Citation: Cai Ningning,Cao Huawei,Zhang Xianlong.Ferromagnetism in Li-doped ZnO nanowires with Zn vacancies[OL]. [30 July 2014] http://en.paper.edu.cn/en_releasepaper/content/4604455
 
 
A comprehensive theoretical investigation on the electronic and magnetic properties of ZnO nanowire with Li dopants and vacancies has been performed using first-principles density functional theory. It is found that the Zn vacancy can induce magnetism but the formation energy of the system is high. The calculated results indicate that the introduction of Li-dopants will reduce the formation energy of system. The magnetic couplings of four configurations of ZnO nanowire with vacancies are studied, as well as their corresponding configurations with Li-dopants. Ferromagnetic properties can be improved/reversed after the introduction of Li-dopants. The FM mechanism is originated from the fierce p-p hybridization of O near the Fermi level. Li-doped ZnO nanowires with Zn vacancies are promising spintronic materials.
Keywords:First-principles; ZnO nanowire; Ferromagnetism
 
 
 

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