Energy Band-gap Calculation of d-Ta2O5 Using sX-LDA and B3LYP Methods

被引：0

作者：

张光磊 ^{[1
]}

GUO Xiaoyu ^{[2
]}

LI Xuewen ^{[3
]}

QIN Guoqiang ^{[2
]}

FU Hua ^{[2
]}

机构：

[1] Hebei Provincial Key Laboratory of Traffic Engineering Materials, Shijiazhuang Tiedao University

[2] School of Materials Science and Engineering, Shijiazhuang Tiedao University

[3] Zhengzhou Research Institute for Abrasives & Grinding Co., Ltd.

来源：

Journal of Wuhan University of Technology(Materials Science) | 2015年 / 30卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Ta2O5; B3LYP; hexagonal phase; sX-LDA; band-gap;

D O I：

暂无

中图分类号：

O614.513 [];

学科分类号：

070301 ; 081704 ;

摘要：

The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3 LYP and s X-LDA methods. The results showed that both s X-LDA and B3 LYP techniques reveal the indirect semiconductor nature of δ-Ta2O5, whereas the obtained value of energy band-gap is much higher than previous theoretical reports but closer to the experimental data. The optical bandgap of δ-Ta2O5 is expected to originate from the O 2p→Ta 5d transition which may benefit from the d-s-p hybridization.

引用

页码：43 / 46

页数：4

共 9 条

[1] Energy band-gap calculation of δ-Ta2O5 using sX-LDA and B3LYP methods
Guanglei Zhang
Xiaoyu Guo
Xuewen Li
Guoqiang Qin
Hua Fu
Journal of Wuhan University of Technology-Mater. Sci. Ed., 2015, 30 : 43 - 46
[2] Energy Band-gap Calculation of δ-Ta2O5 Using sX-LDA and B3LYP Methods
Zhang Guanglei
Guo Xiaoyu
Li Xuewen
Qin Guoqiang
Fu Hua
JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 2015, 30 (01): : 43 - 46
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