ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14): A FIRST-PRINCIPLES STUDY

CORC > 新疆理化技术研究所 > 中国科学院新疆理化技术研究所 > 新疆维吾尔自治区电子信息材料与器件重点实验室

	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
刊名	FUNCTIONAL MATERIALS LETTERS
	2013
卷号	6 期号:4
关键词	Borophosphates DFT calculations eletronic structure linear optical properties
ISSN号	1793-6047
英文摘要	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.
学科主题	Materials Science
收录类别	SCI
WOS记录号	WOS:000324253400011
公开日期	2013-11-07
内容类型	期刊论文
源URL	[http://ir.xjipc.cas.cn/handle/365002/2641]
专题	新疆理化技术研究所_新疆维吾尔自治区电子信息材料与器件重点实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	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
推荐引用方式 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).