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引用本文格式: Wen Du-Lin,Xiong Ming-Yao,Zhang Miao,Su Xin. First principles study on the electronic structure of XPO4 (X=Lu, Y) [J]. J. At. Mol. Phys., 2022, 39: 046003 (in Chinese) [文杜林,熊明姚,张苗,苏欣. XPO4(X=Lu, Y)电子结构的第一性原理研究 [J]. 原子与分子物理学报, 2022, 39: 046003]
 
XPO4(X=Lu, Y)电子结构的第一性原理研究
First principles study on the electronic structure of XPO4 (X=Lu, Y)
摘要点击 76  全文点击 7  投稿时间:2021-06-14  修订日期:2021-07-12
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DOI编号   
中文关键词   LuPO4晶体  YPO4晶体  电子结构  第一性原理
英文关键词   LuPO4 crystal  YPO4 crystal  electronic structure  first principle
基金项目   新疆自治区科技厅天山青年项目(2018Q077);
作者单位E-mail
文杜林 伊犁师范大学 1352856896@qq.com 
熊明姚 伊犁师范大学  
张苗 伊犁师范大学  
苏欣 伊犁师范大学  
中文摘要
    基于密度泛函理论(DFT)第一性原理对LuPO4和YPO4两种磷酸盐晶体的电子结构进行计算模拟。结果表明:LuPO4的带隙为5.639 eV,YPO4的带隙为4.884 eV。通过对态密度的分析得知LuPO4的导带主要贡献来自Lu的5d态电子,费米能级附近价带主要由Lu的4f态和O的2p态电子贡献。YPO4的导带主要贡献来自Y的4d态电子,价带顶的主要贡献来自于O的2p态电子。通过电荷密度和布局分析得知了材料内部原子间的电荷转移情况,进而对原子间成键情况进行了分析与讨论。
英文摘要
    Based on the first principle of DFT, the electronic structures of LuPO4 and YPO4 phosphate crystals are simulated. The results show that the band gap of LuPO4 is 5.639 eV and that of YPO4 is 4.884 eV. By analyzing the density of states, it is found that the conduction band of LuPO4 is mainly contributed by the 5d state of Lu, and the valence band near Fermi level is mainly contributed by the 4f state of Lu and the 2p state of O. The main contribution of the conduction band of YPO4 comes from the 4d state of Y, and the main contribution of the valence band top comes from the 2p state of O. Through the analysis of charge density and layout, the charge transfer between atoms in the material is known, and then the bonding between atoms is analyzed and discussed.

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