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01.01.2015

First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants

verfasst von: Yan-Kai Wang, Xiao-Guang Xu, Hai-Ling Yang, Cong-Jun Ran, Yong Jiang

Erschienen in: Rare Metals | Ausgabe 1/2015

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Abstract

The effect of a second dopant on the magnetic property of Cu-doped ZnO by first-principles calculations based on the density functional theory was studied. It is found that the Cu-doped ZnO shows ferromagnetism due to the hybridization between Cu-3d and O-2p orbitals. When Na is introduced to the Cu-doped ZnO system, Cu cations tend to take on a bivalent state. Therefore, the magnetic moments on both Cu and coordinated oxygen sites increase due to Na doping. On the contrary, the magnetic moments decrease dramatically in the (Cu, Al) co-doped ZnO, which can be attributed to the fully occupied 3d states of Cu⁺ and O-2p states.

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Titel: First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants
verfasst von: Yan-Kai Wang
Xiao-Guang Xu
Hai-Ling Yang
Cong-Jun Ran
Yong Jiang
Publikationsdatum: 01.01.2015
Verlag: Nonferrous Metals Society of China
Erschienen in: Rare Metals / Ausgabe 1/2015
Print ISSN: 1001-0521
Elektronische ISSN: 1867-7185
DOI: https://doi.org/10.1007/s12598-013-0177-z

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