| 非线性光学晶体HgGa2S4 和 Hg0.5Cd0.5Ga2S4的能带结构、化学键及光学性质研究 |
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| 引用本文： | 黄淑萍,吴东升,李晓东,蓝尤钊,张浩,龚亚京,李飞飞,沈娟,程文旦.非线性光学晶体HgGa2S4 和 Hg0.5Cd0.5Ga2S4的能带结构、化学键及光学性质研究[J].中国物理 B,2005,14(8):1631-1638. |
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| 作者姓名： | 黄淑萍 吴东升 李晓东 蓝尤钊 张浩 龚亚京 李飞飞 沈娟 程文旦 |
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| 作者单位： | State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos 20373073 and 90201015),the Science Foundation of the Fujian Province, China (Grant NosE0210028 and 2002F010), and the Foundation of State Key Laboratory of Structural Chemistry (Grant No 030060). |
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| 摘 要： | 用密度泛函理论和非谐振子模型计算了晶体HgGa2S4和Hg0.5Cd0.5Ga2S4的能带结构、态密度、化学成键及线性、非线性光学性质。结果表明：HgGa2S4的价带顶部主要是Ga-S成键态的贡献，导带底部主要是Ga-S反键态的贡献; Hg0.5Cd0.5Ga2S4的价带顶部主要由S-3p轨道组成，导带底部主要是Ga-S反键态的贡献。布居分析表明Ga-S键主要是共价成分，而Hg-S和Cd-S键主要是离子成分。HgGa2S4的折射率计算值与实验值在低能量区很好吻合。另外，HgGa2S4的能隙计算值比Hg0.5Cd0.5Ga2S4小，而二阶非线性极化率比Hg0.5Cd0.5Ga2S4大。
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| 关 键 词： | 电子结构，光学性质， HgGa2S4， Hg0.5Cd0.5Ga2S4 |
| 收稿时间： | 2005-01-21 |
Band structures, chemical bonding, and frequency-dependent optical properties of nonlinear optical crystals HgGa2S4 and Hg0.5Cd0.5Ga2S4 |
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| Huang Shu-Ping,Wu Dong-Sheng,Li Xiao-Dong,Lan You-Zhao,Zhang Hao,Gong Ya-Jing,Li Fei-Fei,Shen Juan and Cheng Wen-Dan.Band structures, chemical bonding, and frequency-dependent optical properties of nonlinear optical crystals HgGa2S4 and Hg0.5Cd0.5Ga2S4[J].Chinese Physics B,2005,14(8):1631-1638. |
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| Authors: | Huang Shu-Ping Wu Dong-Sheng Li Xiao-Dong Lan You-Zhao Zhang Hao Gong Ya-Jing Li Fei-Fei Shen Juan and Cheng Wen-Dan |
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| Institution: | State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, the Graduate School of the Chinese Academy of Sciences, Fuzhou 350002, China |
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| Abstract: | Band structures, density of states, chemical bonding properties, and frequency-dependent linear and nonlinear optical properties have been investigated in terms of the density functional theory and an anharmonic oscillator model for HgGa2S4 (HGS) and Hg0.5Cd0.5Ga2S4 (HCGS) crystals. The results obtained show that the top valence bands (VBs) are contributions from Ga--S bonding states and the bottom conduction bands (CBs) are mostly due to Ga--S antibonding states for the HGS crystal, and the top VBs mostly originates from the S-3p states and the bottom CBs are mainly composed of the Ga--S antibonding states for the crystal HCGS. The population analysis shows that both crystals have mixed ionic-covalent bonds. The interactions between Ga and S atoms mostly appear as covalent character, and the Hg--S and Cd--S bonds have substantially ionic characters in HGS and HCGS crystals, respectively. The calculated refractive indices of HGS are compared with the experimental ones, and are found to be in agreement with the experiment data in the low-energy region. It is also found that the band gap of HGS is smaller than that of HCGS, and that the second-order susceptibilities of HGS are larger than those of HCGS. |
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| Keywords: | electronic structure optical properties HgGa$_{2}$S$_{4}$ Hg0 5Cd0 5Ga2S4 |
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