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Chin. Phys. B, 2015, Vol. 24(2): 024221    DOI: 10.1088/1674-1056/24/2/024221

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

Zhang Penga, Kong Chui-Ganga, Zheng Chaoa, Wang Xin-Qiangb, Ma Yuea, Feng Jin-Boa, Jiao Yu-Qiua, Lu Gui-Wua
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
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)-.
Keywords:  CdHg(SCN)4 crystal      nonlinear optical properties      band gap      Green function screening Coulomb interaction approximation      density functional perturbation theory  
Received:  06 May 2014      Revised:  07 July 2014      Published:  05 February 2015
PACS:  42.70.Mp (Nonlinear optical crystals)  
  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)  
Fund: 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).
Corresponding Authors:  Lu Gui-Wu     E-mail:

Cite this article: 

Zhang Peng, Kong Chui-Gang, Zheng Chao, Wang Xin-Qiang, Ma Yue, Feng Jin-Bo, Jiao Yu-Qiu, Lu Gui-Wu First-principles study of structure and nonlinear optical properties of CdHg(SCN)4 crystal 2015 Chin. Phys. B 24 024221

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