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学科主题: Materials Science
题名: ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY
作者: Zhang Bei; Jing Qun; Yang Zhihua; Wang Ying; Su Xin; Pan Shilie; Zhang Jun
关键词: Borophosphates ; DFT calculations ; eletronic structure ; linear optical properties
刊名: FUNCTIONAL MATERIALS LETTERS
发表日期: 2013
DOI: 10.1142/S179360471350046X
卷: 6, 期:4, 页:-
收录类别: SCI
资助者: "Western Light Joint Scholar Foundation" Program of Chinese Academy of Sciences LHXZ201101; "National Nature Science Foundation of China" 11104344, U1129301, 51172277, 21101168, 21201176, 11265015; Main Direction Program of Knowledge Innovation of Chinese Academy of Sciences KJCX2-EW-H03-03; "One Hundred Talents Project Foundation Program" of Chinese Academy of Sciences; "Western Light Joint Scholar Foundation" Program of Chinese Academy of Sciences; Major Program of Xinjiang Uygur Autonomous Region of China 201130111
摘要: LiK2BP2O8 and Li3K2BP4O14 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 LiK2BP2O8 and Li3K2BP4O14 are investigated by density functional calculations. Direct gaps of 5.038 eV (LiK2BP2O8) and 5.487 eV (Li3K2BP4O14) are obtained. By analyzing the density of states (DOS) of LiK2BP2O8 and Li3K2BP4O14, the P-O-P linking in fundamental building units of Li3K2BP4O14 crystal is proved theoretically. Based on the electronic properties, the linear optical information is captured.
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内容类型: 期刊论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/2641
Appears in Collections:新疆维吾尔自治区电子信息材料与器件重点实验室_期刊论文

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作者单位: Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China;Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China

Recommended Citation:
Zhang Bei,Jing Qun,Yang Zhihua,et al. ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY[J]. FUNCTIONAL MATERIALS LETTERS,2013,6(4):-.
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