Electronic, bond order, linear optical properties of series of alkalimetal P-O-P linkage borophosphates
文献类型：期刊论文
| 作者 | Hou, DW (Hou, Dianwei); Yang, ZH (Yang, Zhihua) ; Pan, SL (Pan, Shilie)
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| 刊名 | JOURNAL OF ALLOYS AND COMPOUNDS
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| 出版日期 | 2017 |
| 卷号 | 706期号:5页码:589-595 |
| 关键词 | Borophosphates DFT Bond order Population analysis Electronic structure Optical properties |
| 通讯作者 | Yang, ZH ; Pan, SL |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000397997300073 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/4760]  |
| 专题 | 新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室 新疆理化技术研究所_材料物理与化学研究室 |
| 作者单位 | 1.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：新疆理化技术研究所
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