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By the full-potential linearized augmented plane-wave method (FP-LAPW), we investigate the electronic structure, the band structure, the dielectric function, the absorption spectrum, the reflectivity and the refraction of Cr doped SnO2 superlattice. The generalized gradient approximation (GGA) is used for handling correlation energy. Calculation results show that due to the Cr doping, SnO2 superlattice forms new electron occupied state near Fermi energy level and uncentinuous impurity band comes into being, which is contributed by Cr-3d and O-2p, Sn-5s. In dielectric spectrum appear three new dielectric peaks between 0 eV to 5.5 eV. In high-energy area, the position of main peak has a blue-shift and the peak intensity reduces. Absorption spectrum, reflectivity spectrum and refraction spectrum also have peaks corresponding to the dielectric peaks, which are caused by d—d transition of Cr atom.
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Keywords:
- superlattice /
- first-principle /
- density of state /
- electronic structure
[1] Roman L S, Valaski R, Canestraro C D 2006 Applied Surface Science 252 5361
[2] Baibich M N, Broto J M, Fert A 1988 Phys. Rev. Lett. 61 2472
[3] Wang H X, Yan Y, Mohammed Y Sh, Du X B, Li K, Jin H M 2009 Journal of Magnetism and Magnetic Materials 321 337
[4] Li H S, Hu H Q, Cui S X 2007 Journal of Shandong University 42 (3)(in Chinese)[李恒帅、胡海泉、崔守鑫 2007 山东大学学报 42(3)]
[5] Li W B 2006 Journal of Capital Normal University 27(1) (in Chinese)[李文兵 2006 首都师范大学学报 27(1)]
[6] Zhu Z H, Wang B, Wang H, Zheng Y, Li Q K 2007 Chin Phys. 16 1780
[7] Huang H C, He Y J, Wang H Z 2009 Chin Phys. B 18 4919
[8] Chen J F, Hao Y 2009 Chin Phys. B 18 5451
[9] Robert M, Hazen, Larry W. Finger. 1981 J. Phys. Chem. Solid 42 143
[10] Yu F, Wang P J, Zhang C W 2009 J. University of Jinan(Sci. and Tech.) 23 414 (in Chinese) [于 峰、王培吉、张昌文 2009 济南大学学报自然科学版 23 414]
[11] Guo L Q, Wu H N, Liu J H, Ma H, Song K Y, Li D Y 2009 Journal of Synthetic Crystals. 38(2) (in Chinese)[郭连权、武鹤楠、刘嘉慧、马 贺、宋开颜、李大业 2009 人工晶体学报 38(2)]
[12] Pan S S, Ye C, Teng X M, Li L, Li G H 2006 Applied Physics Lett. 89 251911
[13] Xiao W Z, Wang L L, Xu L, Wan Q, Zou B S 2009 Solid State Commun. 149 1304
[14] Zhang J F, Ali M, Chen H 2005 Journal of Southwest China Normal University 30(6) (in Chinese)[张俊峰、M Ali、陈 洪 2005 西南师范大学学报 30(6)]
[15] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈 琨、范广涵、章 勇、丁少锋 2008 物理学报 57 3138]
[16] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong Ch J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益、徐 明、周海平、 陈青云、 胡志刚、 董成军 2008 物理学报 57 6520]
[17] Ying X J, Zhang X D, Hao Z W 2007 Journal of Synthetic Crystals. 36(4) (in Chinese)[应杏捐、张兴德、郝志武 2007 人工晶体学报 36(4)]
[18] Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359(in Chinese) [段满益、徐 明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 物理学报 56 5359]
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[1] Roman L S, Valaski R, Canestraro C D 2006 Applied Surface Science 252 5361
[2] Baibich M N, Broto J M, Fert A 1988 Phys. Rev. Lett. 61 2472
[3] Wang H X, Yan Y, Mohammed Y Sh, Du X B, Li K, Jin H M 2009 Journal of Magnetism and Magnetic Materials 321 337
[4] Li H S, Hu H Q, Cui S X 2007 Journal of Shandong University 42 (3)(in Chinese)[李恒帅、胡海泉、崔守鑫 2007 山东大学学报 42(3)]
[5] Li W B 2006 Journal of Capital Normal University 27(1) (in Chinese)[李文兵 2006 首都师范大学学报 27(1)]
[6] Zhu Z H, Wang B, Wang H, Zheng Y, Li Q K 2007 Chin Phys. 16 1780
[7] Huang H C, He Y J, Wang H Z 2009 Chin Phys. B 18 4919
[8] Chen J F, Hao Y 2009 Chin Phys. B 18 5451
[9] Robert M, Hazen, Larry W. Finger. 1981 J. Phys. Chem. Solid 42 143
[10] Yu F, Wang P J, Zhang C W 2009 J. University of Jinan(Sci. and Tech.) 23 414 (in Chinese) [于 峰、王培吉、张昌文 2009 济南大学学报自然科学版 23 414]
[11] Guo L Q, Wu H N, Liu J H, Ma H, Song K Y, Li D Y 2009 Journal of Synthetic Crystals. 38(2) (in Chinese)[郭连权、武鹤楠、刘嘉慧、马 贺、宋开颜、李大业 2009 人工晶体学报 38(2)]
[12] Pan S S, Ye C, Teng X M, Li L, Li G H 2006 Applied Physics Lett. 89 251911
[13] Xiao W Z, Wang L L, Xu L, Wan Q, Zou B S 2009 Solid State Commun. 149 1304
[14] Zhang J F, Ali M, Chen H 2005 Journal of Southwest China Normal University 30(6) (in Chinese)[张俊峰、M Ali、陈 洪 2005 西南师范大学学报 30(6)]
[15] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈 琨、范广涵、章 勇、丁少锋 2008 物理学报 57 3138]
[16] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong Ch J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益、徐 明、周海平、 陈青云、 胡志刚、 董成军 2008 物理学报 57 6520]
[17] Ying X J, Zhang X D, Hao Z W 2007 Journal of Synthetic Crystals. 36(4) (in Chinese)[应杏捐、张兴德、郝志武 2007 人工晶体学报 36(4)]
[18] Duan M Y, Xu M, Zhou H P, Shen Y B, Chen Q Y, Ding Y C, Zhu W J 2007 Acta Phys. Sin. 56 5359(in Chinese) [段满益、徐 明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 物理学报 56 5359]
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