Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10
Yang, Yun; Su, Xin; Pan, Shilie; Zhang, Min; Wang, Ying; Han, Jian; Yang, Zhihua; Pan, SL
2014
发表期刊CRYSTENGCOMM
ISSN1466-8033
卷号16期号:10页码:1978-1984
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.
DOI10.1039/c3ce42084a
收录类别SCI
WOS记录号WOS:000331176000015
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/3837
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Pan, SL
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
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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.
APA Yang, Yun.,Su, Xin.,Pan, Shilie.,Zhang, Min.,Wang, Ying.,...&Pan, SL.(2014).Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10.CRYSTENGCOMM,16(10),1978-1984.
MLA Yang, Yun,et al."Crystal growth and calculation of the electronic band structure and density of states of Li3Cs2B5O10".CRYSTENGCOMM 16.10(2014):1978-1984.
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