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

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

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
Accepted manuscript online:

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: lugw@cup.edu.cn

Cite this article:

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 2015 Chin. Phys. B 24 024221

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

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