Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates
Hou, DW (Hou, Dianwei); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
2017
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume706Issue:5Pages:589-595
Abstract

A series of P-O-P linkage alkalimetal borophosphates are studied based on the experiment and plane-wave pseudopotential technology within the density function theory (DFT). The structural chemistry of fundamental building units, electronic structure, and linear optical properties are discussed in terms of materials. To elucidate the character of P-O-P linkage in borophosphates which violates Pauling's fourth rule, two simulated isomer clusters were built, one in the absence of P-O-P linkage and the other with the existence of it. The results of bond order value demonstrate that P-O bond in B-O-P linkage is relatively stronger than that in P-O-P linkage. Population analysis is also used to further explain the feature of P-O bond. Electronic structure and absorption edge are analysed and discussed in detail based on experiments and calculations. The calculated birefringence is quite small for the anionic framework constructed of BO4 and PO4 tetrahedra.

KeywordBorophosphates Dft Bond Order Population Analysis Electronic Structure Optical Properties
DOI10.1016/j.jallcom.2017.02.260
Indexed BySCI
WOS IDWOS:000397997300073
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4760
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 AuthorYang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Hou, DW ,Yang, ZH ,Pan, SL . Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2017,706(5):589-595.
APA Hou, DW ,Yang, ZH ,&Pan, SL .(2017).Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates.JOURNAL OF ALLOYS AND COMPOUNDS,706(5),589-595.
MLA Hou, DW ,et al."Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates".JOURNAL OF ALLOYS AND COMPOUNDS 706.5(2017):589-595.
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