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
2014
Source PublicationCRYSTENGCOMM
ISSN1466-8033
Volume16Issue:10Pages:1978-1984
Abstract

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
Indexed BySCI
WOS IDWOS:000331176000015
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/3837
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorPan, Shilie
AffiliationChinese 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
GB/T 7714
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.,...&Yang, Zhihua.(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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