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
发表期刊FUNCTIONAL MATERIALS LETTERS
ISSN1793-6047
卷号6期号:4
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.
关键词Borophosphates Dft Calculations Eletronic Structure Linear Optical Properties
学科领域Materials Science
DOI10.1142/S179360471350046X
收录类别SCI
WOS记录号WOS:000324253400011
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/2641
专题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
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).
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
ELECTRONIC STRUCTURE(376KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Zhang Bei]的文章
[Jing Qun]的文章
[Yang Zhihua]的文章
百度学术
百度学术中相似的文章
[Zhang Bei]的文章
[Jing Qun]的文章
[Yang Zhihua]的文章
必应学术
必应学术中相似的文章
[Zhang Bei]的文章
[Jing Qun]的文章
[Yang Zhihua]的文章
相关权益政策
暂无数据
收藏/分享
文件名: ELECTRONIC STRUCTURE AND LINEAR OPTICAL PROPERTIES OF MIXED ALKALI-METAL BOROPHOSPHATES (LiK2BP2O8, Li3K2BP4O14) A FIRST-PRINCIPLES STUDY.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。