First-principles calculation of structural stability and electronic properties of ZnO atomic chains

被引：5

作者：

Wang Zhi-Gang ^{[1
,2
,3
]}

Zhang Yang ^{[1
,2
]}

Wen Yu-Hua ^{[1
,2
]}

Zhu Zi-Zhong ^{[1
,2
]}

机构：

[1] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Inst Theoret Phys & Astrophys, Xiamen 361005, Peoples R China

[3] Leshan Teachers Coll, Coll Phys & Elect Engn, Leshan 614004, Peoples R China

来源：

ACTA PHYSICA SINICA | 2010年 / 59卷 / 03期

基金：

中国国家自然科学基金;

关键词：

atomic chain; structural stability; electronic structure; first-principles calculation; TOTAL-ENERGY CALCULATIONS; WIRE;

D O I：

10.7498/aps.59.2051

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles plane wave pseudopotential method based on the density functional theory is used to study the structural stability and electronic properties of ZnO atomic chains. The results show that ZnO molecules can form atomic chains with linear,ladder and double ladder one-dimensional stable structures whereas the zigzag chain is unstable. Our calculations also show that the stable chains exhibit indirect band gap characteristics while the unstable zigzag chain exhibits that of metal-like band gap.

引用

页码：2051 / 2056

页数：6

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