First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants
详细信息 查看全文
- 作者：Yan-Kai Wang (1) (2)
Xiao-Guang Xu (1) (2)
Hai-Ling Yang (1) (2)
Cong-Jun Ran (1) (2)
Yong Jiang (1) (2)
1. School of Materials Science and Engineering ; University of Science and Technology Beijing ; Beijing ; 100083 ; China
2. State Key Laboratory for Advanced Metals and Materials ; University of Science and Technology Beijing ; Beijing ; 100083 ; China - 关键词：Diluted magnetic semiconductors ; ZnO ; Doping ; First ; principles
- 刊名：Rare Metals
- 出版年：2015
- 出版时间：January 2015
- 年：2015
- 卷：34
- 期：1
- 页码：40-44
- 全文大小：1,037 KB
- 参考文献：1. Dietl T, Ohno H, Matsukura F, Cibert J, Ferrand D. Zener model description of ferromagnetism in zinc-blende magnetic semiconductors. Science. 2000;287(5455):1019. science.287.5455.1019" target="_blank" title="It opens in new window">CrossRef
2. Ueda K, Tabata H, Kawai T. Magnetic and electric properties of transition-metal-doped ZnO films. Appl Phys Lett. 2001;79(7):988. CrossRef
3. Tang ZK, Wong GK, Kawasaki P, Ohtomo A, Koinuma H, Segawa Y. Room-temperature ultraviolet laser emission from self-assembled ZnO micrystallite thin films. Appl Phys Lett. 1998;72(25):3270. CrossRef
4. Jaffe JE, Hess AC. Hartree-Fock study of phase changes in ZnO at high pressure. Phys Rev B. 1993;48(11):7903. CrossRef
5. Bragg WL, Darbyshire JA. The structure of thin films of certain metallic oxides. Trans Faraday Soc. 1932;28:522. CrossRef
6. Kim SK, Jeong SY, Cho CR. Structural reconstruction of hexagonal to cubic ZnO films on Pt/Ti/SiO2/Si substrate by annealing. Appl Phys Lett. 2003;82(4):562.
7. Yang HL, Xu XG, Zhang GQ, Miao J, Zhang X, Wu SZ, Jiang Y. Effect of defect complex on magnetic properties of (Fe, Mn)-doped ZnO thin films. Rare Met. 2012;31(2):154. CrossRef
8. Rajeswari Yogamalar N, Chandra Bose A. Synthesis, Dopant study and device fabrication of zinc oxide nanostructures: mini review. Prog Nanotechnol Nanomater. 2013;2(1):1.
9. Zhang HW, Wei ZR. Room-temperature ferromagnetism in Fe-doped, Fe-and Cu-codoped ZnO diluted magnetic semiconductor. Mater Lett. 2007;61(17):3605. CrossRef
10. Xu XG, Yang HL, Wu Y, Zhang DL, Jiang Y. A first-principles study of the magnetic properties in boron-doped ZnO. Chin Phys B. 2012;21(4):047504. CrossRef
11. Herng TS, Lau SP, Yu SF, Yang HY, Ji XH, Chen JS, Yasui N, Inaba H. Origin of room temperature ferromagnetism in ZnO:Cu films. J Appl Phys. 2006;99(8):086101. CrossRef
12. Chakraborti D, Narayan J, Prater JT. Room temperature ferromagnetism in Zn1鈭?em class="a-plus-plus">x Cu / x O thin films. Appl Phys Lett. 2007;90(6):062504.
13. Li XL, Xu XH, Quan ZY, Guo JF, Wu HS, Gehring GA. Role of donor defects in enhancing ferromagnetism of Cu-doped ZnO films. J Appl Phys. 2009;105(10):103914. CrossRef
14. Sharma PK, Dutta RK, Pandey AC. Doping dependent room temperature ferromagnetism and structural properties of dilute magnetic semiconductor ZnO:Cu2+ nanorods. J Magn Magn Mater. 2009;321(24):4001. CrossRef
15. Wei M, Braddon N, Zhi D, Midgley PA, Chen SK, Blamire MG, MacManus-Driscoll JL. Room temperature ferromagnetism in bulk Mn-Doped Cu2O. Appl Phys Lett. 2005;86(7):72514. CrossRef
16. Wu SZ, Yang HL, Xu XG, Miao J, Jiang Y. Ferromagnetism studies of Cu-doped and (Cu, Al) co-doped ZnO thin films. J Phys. 2011;263(1):012022.
17. Yang HL, Xu XG, Wu K, Ai C, Miao J, Jiang Y. Effects of dopants on magnetic properties of Cu-doped ZnO thin films. J Mater Sci. 2012;47(1):530. CrossRef
18. Blochl PE. Projector augmented-wave method. Phys Rev B. 1994;50(24):17953. CrossRef
19. Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B. 1993;47(1):558. CrossRef
20. Kresse G, Furthmuller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B. 1996;54(16):11169. CrossRef
21. Wu QY, Chen ZG, Wu RQ, Xu GG, Huang ZG, Zhang FM, Du YW. First-principles and Monte Carlo combinational study on Zn1鈭?em class="a-plus-plus">x Co / x O diluted magnetic semiconductor. Solid State Commun. 2007;142(4):242. CrossRef
22. Xu GG, Wu QY, Chen ZG, Huang ZG, Wu RQ, Feng YP. Disorder and surface effects on work function of Ni-Pt metal gates. Phys Rev B. 2008;78(11):115420. CrossRef
23. Xu GG, Wu QY, Chen ZG, Huang ZG, Feng YP. Effects of surface alloying and orientation on work function of MoTa metal gate. J Appl Phys. 2009;106(4):043708. CrossRef
24. Weng ZZ, Zhang JM, Huang ZG, Lin WX. Effect of oxygen vacancy defect on the magnetic properties of Co-doped ZnO. Chin Phys B. 2011;20(2):027103. CrossRef
25. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996;77(18):3865. CrossRef
26. Zhang J, Yao KL, Liu ZL, Gao GY, Sun ZY, Fan SW. First-principles study of the ferroelectric and nonlinear optical properties of the LiNbO3-type ZnSnO3. Phys Chem Chem Phys. 2010;12:9197. CrossRef - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Metallic Materials
Chinese Library of Science - 出版者：Journal Publishing Center of University of Science and Technology Beijing, in co-publication with Sp
- ISSN：1867-7185
文摘
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.