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题名: Electronic structure and linear optical properties of mixed alkali-metal borophosphates ( LIK<inf>2</inf>BP<inf>2</inf>O<inf>8</inf>, Li <inf>3</inf>K<inf>2</inf>BP<inf>4</inf>O<inf>14</inf>)
作者: Zhang, Bei (1) ; Jing, Qun (1) ; Yang, Zhihua (1) ; Wang, Ying (1) ; Su, Xin (1) ; Pan, Shilie (1) ; Zhang, Jun (2)
关键词: Borophosphates ; DFT calculations ; eletronic structure ; linear optical properties
刊名: Functional Materials Letters
发表日期: 2013
卷: 6, 期:4
收录类别: SCI ; EI
部门归属: (1) Xinjiang Technical Institute of Physics and Chemistry, Key Laboratory of Functional Materials and Devices for Special Environments, CAS ; Xinjiang Key, Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China ; (2) School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China
摘要: LiK2BP2O8 and Li3K 2BP4O14 are synthesized by high-temperature solution method with the same elements, while contain different fundamental building units. Li3K2BP4O14 is a novel P-O-P linking structure which gives a rare example of violation of Pauling's fourth rule. The electronic structures of LiK2BP 2O8 and Li3K2BP4O 14 are investigated by density functional calculations. Direct gaps of 5.038 eV (LiK2BP2O8) and 5.487 eV (Li 3K2BP4O14) are obtained. By analyzing the density of states (DOS) of LiK2BP2O 8 and Li3K2BP4O14, the P-O-P linking in fundamental building units of Li3K 2BP4O14 crystal is proved theoretically. Based on the electronic properties, the linear optical information is captured. © 2013 World Scientific Publishing Company.
英文摘要: LiK2BP2O8 and Li3K 2BP4O14 are synthesized by high-temperature solution method with the same elements, while contain different fundamental building units. Li3K2BP4O14 is a novel P-O-P linking structure which gives a rare example of violation of Pauling's fourth rule. The electronic structures of LiK2BP 2O8 and Li3K2BP4O 14 are investigated by density functional calculations. Direct gaps of 5.038 eV (LiK2BP2O8) and 5.487 eV (Li 3K2BP4O14) are obtained. By analyzing the density of states (DOS) of LiK2BP2O 8 and Li3K2BP4O14, the P-O-P linking in fundamental building units of Li3K 2BP4O14 crystal is proved theoretically. Based on the electronic properties, the linear optical information is captured. © 2013 World Scientific Publishing Company.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3876
Appears in Collections:中国科学院新疆理化技术研究所(2002年以前数据)_期刊论文

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Zhang, Bei (1); Jing, Qun (1); Yang, Zhihua (1); Wang, Ying (1); Su, Xin (1); Pan, Shilie (1); Zhang, Jun (2).Electronic structure and linear optical properties of mixed alkali-metal borophosphates ( LIK2BP2O8, Li 3K2BP4O14),Functional Materials Letters,2013,6(4):
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