First-principles study of structure and nonlinear optical properties of CdHg(SCN)4 crystal

doi:10.1088/1674-1056/24/2/024221

›› 2015, Vol. 24 ›› Issue (2): 24221-024221.doi: 10.1088/1674-1056/24/2/024221

• ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS • 上一篇下一篇

First-principles study of structure and nonlinear optical properties of CdHg(SCN)₄ crystal

张鹏^a, 孔垂岗^a, 郑超^a, 王新强^b, 马跃^a, 冯金波^a, 矫玉秋^a, 卢贵武^a

a College of Science, China University of Petroleum, Beijing 102249, China;
b State Key Laboratory of Crystal Materials and Institute of Crystal Materials, Shandong University, Jinan 250100, China

收稿日期:2014-05-06 修回日期:2014-07-07 出版日期:2015-02-05 发布日期:2015-02-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51372140), the Youth Scientist Fund of Shandong Province, China (Grant No. BS2011CL025), and the Basic Discipline Research Fund of China University of Petroleum, Beijing, China (Grant No. 01JB0169).

First-principles study of structure and nonlinear optical properties of CdHg(SCN)₄ crystal

Zhang Peng (张鹏)^a, Kong Chui-Gang (孔垂岗)^a, Zheng Chao (郑超)^a, Wang Xin-Qiang (王新强)^b, Ma Yue (马跃)^a, Feng Jin-Bo (冯金波)^a, Jiao Yu-Qiu (矫玉秋)^a, Lu Gui-Wu (卢贵武)^a

a College of Science, China University of Petroleum, Beijing 102249, China;
b State Key Laboratory of Crystal Materials and Institute of Crystal Materials, Shandong University, Jinan 250100, China

Received:2014-05-06 Revised:2014-07-07 Online:2015-02-05 Published:2015-02-05
Contact: Lu Gui-Wu E-mail:lugw@cup.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51372140), the Youth Scientist Fund of Shandong Province, China (Grant No. BS2011CL025), and the Basic Discipline Research Fund of China University of Petroleum, Beijing, China (Grant No. 01JB0169).

摘要/Abstract

摘要： The geometric structure, electronic structure, and optical properties of CdHg(SCN)₄ crystal are calculated by using the density functional perturbation theory and Green function screening Coulomb interaction approximation. The band gap of CdHg(SCN)₄ crystal is calculated to be 3.198 eV, which is in good agreement with the experimental value 3.265 eV. The calculated second-order nonlinear optical coefficients are d₁₄=1.2906 pm/V and d₁₅=5.0928 pm/V, which are in agreement with the experimental results (d₁₄=(1.4± 0.6) pm/V and d₁₅=(6.0± 0.9) pm/V). Moreover, it is found that the contribution to the valence band mainly comes from Cd-4d, Hg-5d states, and the contributions to the valence band top and the conduction band bottom predominantly come from C-2p, N-2p, and S-3p states. The second-order nonlinear optical effect of CdHg(SCN)₄ crystal results mainly from the internal electronic transition of (SCN)^-.

关键词: CdHg(SCN)₄ crystal, nonlinear optical properties, band gap, Green function screening Coulomb interaction approximation, density functional perturbation theory

Abstract: The geometric structure, electronic structure, and optical properties of CdHg(SCN)₄ crystal are calculated by using the density functional perturbation theory and Green function screening Coulomb interaction approximation. The band gap of CdHg(SCN)₄ crystal is calculated to be 3.198 eV, which is in good agreement with the experimental value 3.265 eV. The calculated second-order nonlinear optical coefficients are d₁₄=1.2906 pm/V and d₁₅=5.0928 pm/V, which are in agreement with the experimental results (d₁₄=(1.4± 0.6) pm/V and d₁₅=(6.0± 0.9) pm/V). Moreover, it is found that the contribution to the valence band mainly comes from Cd-4d, Hg-5d states, and the contributions to the valence band top and the conduction band bottom predominantly come from C-2p, N-2p, and S-3p states. The second-order nonlinear optical effect of CdHg(SCN)₄ crystal results mainly from the internal electronic transition of (SCN)^-.

Key words: CdHg(SCN)₄ crystal, nonlinear optical properties, band gap, Green function screening Coulomb interaction approximation, density functional perturbation theory

中图分类号: (Nonlinear optical crystals)

42.70.Mp

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 71.20.-b (Electron density of states and band structure of crystalline solids)

张鹏, 孔垂岗, 郑超, 王新强, 马跃, 冯金波, 矫玉秋, 卢贵武. First-principles study of structure and nonlinear optical properties of CdHg(SCN)₄ crystal[J]. , 2015, 24(2): 24221-024221.

Zhang Peng (张鹏), Kong Chui-Gang (孔垂岗), Zheng Chao (郑超), Wang Xin-Qiang (王新强), Ma Yue (马跃), Feng Jin-Bo (冯金波), Jiao Yu-Qiu (矫玉秋), Lu Gui-Wu (卢贵武). First-principles study of structure and nonlinear optical properties of CdHg(SCN)₄ crystal[J]. Chin. Phys. B, 2015, 24(2): 24221-024221.

参考文献 18

[1]	Yuan D R, Xu D, Liu M G, Yu W T, Fang Q, Hou W B, Bing Y H, Sun S Y and Jiang M H 1996 Chin. Sci. Bull. 41 1572
[2]	Chen D, Xiao H Y, Jia W, Chen H, Zhou H G, Li Y, Ding K N and Zhang Y F 2012 Acta Phys. Sin. 61 127103 (in Chinese)
[3]	Yu B H and Chen D 2014 Acta Phys. Sin. 63 047101 (in Chinese)
[4]	Usuda M, Hamada N, Kotani T and Schilfgaarde M 2002 Phys. Rev. B 66 125101
[5]	Zhu X J and Louie S G 1991 Phys. Rev. B 43 14142
[6]	Lu T Y and Huang M C 2007 Chin. Phys. 16 62
[7]	Patterson C H 2006 Phys. Rev. B 74 144432
[8]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[9]	Jiang H 2010 Acta Phys. Chim. Sin. 26 1017
[10]	Qian S X and Wang G M 2001 Nonlinear Optics (Shanghai: Fudan University Press) pp. 28-31, 67-69, 577-578 (in Chinese)
[11]	Marek V 2005 "First-principles Study of the Nonlinear Responses of Insulators to Electric Fields: Applications to Ferroelectric Oxides" (Ph. D. Dissertation) (De Liege: Faculté des Sciences of University De Liege)
[12]	Gonze X, Rignanese G M, Verstraete M, Beuken J M, Pouillon Y, Caracas R, Jollet F, Torrent M, Zerah G, Mikami M, Ghosez P, Veithen M, Raty J Y, Olevano V, Bruneval F, Reining L, Godby R, Onida G, Hamann D R and Allan D C 2005 Z. Kristallogr 220 558
[13]	Hamann D R, Schlüter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[14]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[15]	Yan Y X, Feng Q, Yuan D R, Tian Y P, Liu Z, Wang X M, Jiang M H, Williams D, Siu A and Cai Z G 1999 Chin. Chem. Lett. 10 257
[16]	Yuan D R, Xu D, Liu M G, Qi F, Yu W T, Hou W B, BingY H, Sun S Y, Liu M H and Liu J 1997 Appl. Phys. Lett. 70 544
[17]	Zhang G H, Liu M G, Xu D and Yuan D R 2000 J. Mater. Sci. Lett. 19 1255
[18]	Lin Z S, Wang Z Z, Chen C T and Li M X 2001 Acta Phys. Sin. 50 1145 (in Chinese)

First-principles study of structure and nonlinear optical properties of CdHg(SCN)₄ crystal

First-principles study of structure and nonlinear optical properties of CdHg(SCN)₄ crystal

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