ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY
Zhang Bei; Jing Qun; Yang Zhihua; Wang Ying; Su Xin; Pan Shilie; Zhang Jun
2013
Source PublicationFUNCTIONAL MATERIALS LETTERS
ISSN1793-6047
Volume6Issue:4
AbstractLiK2BP2O8 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.
KeywordBorophosphates Dft Calculations Eletronic Structure Linear Optical Properties
Subject AreaMaterials Science
DOI10.1142/S179360471350046X
Indexed BySCI
WOS IDWOS:000324253400011
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/2641
Collection新疆维吾尔自治区电子信息材料与器件重点实验室
材料物理与化学研究室
AffiliationChinese 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
GB/T 7714
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).
APA Zhang Bei.,Jing Qun.,Yang Zhihua.,Wang Ying.,Su Xin.,...&Zhang Jun.(2013).ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY.FUNCTIONAL MATERIALS LETTERS,6(4).
MLA Zhang Bei,et al."ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY".FUNCTIONAL MATERIALS LETTERS 6.4(2013).
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