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采用自旋极化密度泛函理论系统研究了Cr掺杂ZnO纳米线的电学、磁学以及光学属性.计算结果显示,Cr原子沿[0001]方向替代ZnO纳米线中的Zn原子时体系一般呈现铁磁耦合,沿[1010]和[0110]方向替代Zn原子时体系呈现反铁磁耦合,且磁性耦合状态在费米能级附近出现了明显的自旋劈裂现象,发生了强烈的Cr 3d和O 2p杂化效应.自旋态密度计算结果显示,磁矩主要来源于Cr原子未成对3d态电子的贡献,磁矩的大小与Cr原子的电子排布有关.光学性质计算结果显示,Cr掺杂ZnO纳米线在远紫外和近紫外都具有明显的吸收峰,吸收峰发生了明显的红移.这些结果都表明Cr掺杂ZnO纳米线也许是一种很有前途的稀磁半导体材料.
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[75] -
[1] Ohno H 1998 Science 281 951
[2] [3] Pan Z W, Dai Z R, Wang Z L 2001 Science 291 1947
[4] [5] Jian W B, Wu Z Y, Huang R T, Chiang S J, Lan M D, Lin J J 2006 Phys. Rev. B 73 233308
[6] Sluiter M H F, Kawazoe Y, Sharma P, Inoue A, Raju A R, Rout C, Waghmare U V 2005 Phys. Rev. Lett. 94 187204
[7] [8] Kulkarni J S, Kazakova O, Holmes J D 2006 Appl. Phys. A 85 277
[9] [10] [11] Chang Y Q, Wang D B, Luo X H, Xu X Y, Chen X H, Li L, Chen C P, Wang R M, Xu J, Yu D P 2003 Appl. Phys. Lett. 83 4020
[12] [13] Chou S Y, Krauss P R, Zhang W J 1997 Vac. Sci. Technol. B 15 2897
[14] Dietl T, Ohno H, Matsukura F, Cubert J, Ferrand D 2000 Science 287 1019
[15] [16] [17] Ueda K, Tabata H, Kawai K 2001 Appl. Phys. Lett. 79 988
[18] Cho Y M, Choo W K, Kim H, Kim D, Ihm Y E 2002 Appl. Phys. Lett. 80 3358
[19] [20] Jung S W, An S J, Yi G C, Jung C U, Lee S I, Cho S 2002 Appl. Phys. Lett. 80 4561
[21] [22] [23] Neal J R, Behan A J, Ibrahim R M, Blythe H J, Ziese M, Fox A M, Gehring G A 2006 Phys. Rev. Lett. 96 197208
[24] [25] Yuan P F, Ding Z J, Ju X 2008 Chin. Phys. Lett. 25 1030
[26] [27] Jun Y, Jung Y, Cheon J 2002 J. Am. Chem. Soc. 124 615
[28] Lorite I, Rubio-Marcos F, Romero J J, Fernandez J F 2009 Mater. Lett. 63 212
[29] [30] [31] Norberg N S, Kittilstved K R, Amonette J E 2004 J. Am. Chem. Soc. 126 9387
[32] [33] Liu J J, Yu M H, Zhou W L 2005 Appl. Phys. Lett. 87 172505
[34] [35] Zhang X M, Zhang Y, Wang Z L 2008 Appl. Phys. Lett. 92 162102
[36] Chu D W, Zeng Y P, Jiang D L 2007 Solid State Commun. 143 308
[37] [38] Roberts B K, Pakhomov A B, Krishnan K M 2008 J. Appl. Phys. 103 07D133
[39] [40] Li Y B, Li Y, Zhu M Y, Yang T, Huang J, Jin H M, Hu Y M 2010 Solid State Commun. 150 751
[41] [42] Ueda K, Tabata H, Kawai T 2001 Appl. Phys. Lett. 79 988
[43] [44] Jin Z, Fukumura T, Kawasaki M, Ando K, Saito H, Sekiguchi T, Yoo Y Z, Murakami M, Matsumoto Y, Hasegawa T, Koinuma H 2001 Appl. Phys. Lett. 78 3824
[45] [46] [47] Lee H J, Jeong S Y, Hwang J Y, Cho C R 2003 Eur. Phys. Lett. 64 797
[48] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[49] [50] Wang Y, Perdew J P 1991 Phys. Rev. B 44 013298
[51] [52] [53] Sapra A, Sarma D D 2004 Phys. Rev. B 69 25304
[54] [55] Wander A, Harrison N M 2000 Surf. Sci. Lett. 23 L342
[56] [57] Wang Q, Sun Q, Jena P, Kawazoe Y 2005 Appl. Phys. Lett. 87 162509
[58] [59] Hu Y M, Chen Y T, Zhong Z X, Yu C C, Chen G J, Huang P Z, Chou W Y, Chang J, Wang C R 2008 Appl. Surf. Sci. 254 3873
[60] [61] Chua D, Zeng Y P, Jiang D L 2007 Solid State Commum. 143 308
[62] [63] Liu H, Zhang X, Li L Y, Wang Y X, Gao K H, Li Z Q, Zheng R K, Ringer S P, Zhang B, Zhang X X 2007 Appl. Phys. Lett. 91 072511
[64] [65] Zhang Z H, Qi X Y, Jian J K, Duan X F 2006 Micron 37 229
[66] [67] Kong Y C, Yu D P, Zhang B, Fang W, Feng S Q 2001 Appl. Phys. Lett. 78 407
[68] Chen T, Xing G Z, Zhang Z, Chen H Y, Wu T 2008 Nanotechnology 19 435711
[69] [70] [71] Twardowski A, Dietl T, Demianiuk M 1983 Solid State Commun. 48 845
[72] Kolodziejski L A, Gunshor R L, Venkatasubramanian R, Bonsett T C, Frohne R, Datta S, Otsuka N, Bylsma R B, Becker W M, Nurmikko A V 1986 J. Vac. Sci. Technol. B 4 583
[73] [74] Lee Y R, Ramdas A K, Aggarwal R L 1988 Phys. Rev. B 38 10600
[75]
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