First Principles LDA plus U Calculations for ZnO Materials

被引：81

作者：

Yaakob, M. K. ^{[1
,2
]}

Hussin, N. H. ^{[1
,2
]}

Taib, M. F. M. ^{[1
,2
]}

Kudin, T. I. T. ^{[1
,2
]}

Hassan, O. H. ^{[2
,3
]}

Ali, A. M. M. ^{[1
,2
]}

Yahya, M. Z. A. ^{[4
]}

机构：

[1] Univ Teknol MARA, Fac Sci Appl, Shah Alam 40450, Malaysia

[2] Univ Teknol MARA, Ion Mat & Devices Res Lab iMADE, Inst Sci, Shah Alam 40450, Malaysia

[3] Univ Teknol MARA, Fac Art & Design, Shah Alam 40450, Malaysia

[4] Univ Pertahanan Nas Malaysia, Fac Def Sci & Technol, Kuala Lumpur 57000, Malaysia

来源：

INTEGRATED FERROELECTRICS | 2014年 / 155卷 / 01期

关键词：

ZnO; electronic properties; density functional theory (DFT); ELECTRON; SPECTRA; PHYSICS; DEVICES; SNTIO3; OXIDE;

D O I：

10.1080/10584587.2014.905086

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The electronic, structural, elastic, and optical properties of zinc oxide (ZnO) with wurtzite-type structure were investigated using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT-LDA+U)method. Hubbard U improved the calculated results, allowing it to exhibit good agreement with experimental data. The DFT-LDA+U method successfully predicted the electronic properties of ZnO with better described the localization of transition metal Zn 3d electron. The calculated optical dielectric function of ZnO and its relation with electronic properties were further discussed.

引用

页码：15 / 22

页数：8

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