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题名: Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10
作者: Yang, Yun; Su, Xin; Pan, Shilie; Zhang, Min; Wang, Ying; Han, Jian; Yang, Zhihua
通讯作者: Pan, SL
刊名: CRYSTENGCOMM
发表日期: 2014
DOI: 10.1039/c3ce42084a
卷: 16, 期:10, 页:1978-1984
收录类别: SCI
摘要: A colourless single crystal of Li3Cs2B5O10 with dimensions of 20 x 15 x 4 mm(3) has been grown. It was obtained from the stoichiometric melt using the top-seeded solution growth method in air. The infrared spectroscopy data, density and hardness of the Li3Cs2B5O10 crystal were measured. The measured density is in agreement with the calculated one and the hardness is about 4 Mohs. The GII value is larger than the BSI value, indicating that the lattice-induced strain is stronger than the electronic strain. Using the structural parameters of the single crystal Li3Cs2B5O10, we present a first-principles study of its electronic structure. The calculated band structures and the density of states of Li3Cs2B5O10 suggest that its indirect energy gap is 5.16 eV. The linear optical properties are examined based on the dielectric function. Our calculated bond lengths show a reasonable agreement with the experimental data.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3837
Appears in Collections:中国科学院特殊环境功能材料与器件重点试验室_期刊论文

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作者单位: Chinese Acad Sci, Key Lab Funct Mat & Devices Special Environm, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China

Recommended Citation:
Yang, Yun,Su, Xin,Pan, Shilie,et al. Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10[J]. CRYSTENGCOMM,2014,16(10):1978-1984.
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文件名: Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10 .pdf
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