纤锌矿Zn1-xMgxO极化特性的第一性原理GGA+U方法研究

吴孔平; 王智; 陈昌兆; 汤琨; 叶建东; 朱顺明; 顾书林

doi:10.3788/fgxb20153605.0497

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纤锌矿Zn_1-xMg_xO极化特性的第一性原理GGA+U方法研究

材料合成及性能 | 更新时间：2020-08-12

- 纤锌矿Zn_1-xMg_xO极化特性的第一性原理GGA+U方法研究
- Polarization Properties of Wurtzite Structure Zn_1-xMg_xO:A GGA+U Investigation
- 发光学报 2015年36卷第5期页码：497-501
- 作者机构：
  
  1. 安徽理工大学电气与信息工程学院,安徽淮南,232001
  2. 安徽理工大学数理学院,安徽淮南,232001
  3. 南京大学电子科学与工程学院微结构国家实验室,江苏南京,210093
- 作者简介：
- 基金信息：
  
  国家自然科学基金(11404005,61274058)();安徽省自然科学基金(1208085QF116)资助项目()
- DOI：10.3788/fgxb20153605.0497
  中图分类号： O484.4
- 纸质出版日期：2015-5-3，
  
  收稿日期：2015-2-2，
  
  修回日期：2015-3-23，
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吴孔平, 王智, 陈昌兆等. 纤锌矿Zn1-xMgxO极化特性的第一性原理GGA+U方法研究[J]. 发光学报, 2015,36(5): 497-501

WU Kong-ping, WANG Zhi, CHEN Cang-zhao etc. Polarization Properties of Wurtzite Structure Zn1-xMgxO:A GGA+U Investigation[J]. Chinese Journal of Luminescence, 2015,36(5): 497-501
吴孔平, 王智, 陈昌兆等. 纤锌矿Zn1-xMgxO极化特性的第一性原理GGA+U方法研究[J]. 发光学报, 2015,36(5): 497-501 DOI： 10.3788/fgxb20153605.0497.

WU Kong-ping, WANG Zhi, CHEN Cang-zhao etc. Polarization Properties of Wurtzite Structure Zn1-xMgxO:A GGA+U Investigation[J]. Chinese Journal of Luminescence, 2015,36(5): 497-501 DOI： 10.3788/fgxb20153605.0497.

摘要

高迁移率的二维电子气在纤锌矿结构Zn

O/ZnO异质结构中被发现

二维电子气的产生很可能是由于这两种材料界面上存在不连续性极化。本文基于第一性原理GGA+U方法研究了Zn

O合金的自发极化随Mg组分

的变化关系

其中极化特性的计算采用Berry-phase方法。我们将极化分为3个部分:电子极化、晶格极化以及压电极化

结果表明压电极化在总极化中起着主要作用。

Abstract

Two-dimensional electron gas (2DEG) with high-mobility was found in wurtzite ZnO/Zn

O heterostructures which probably arises from the polarization discontinuity at the ZnO/Zn

O interface. In this paper

we studied the polarization properties of Zn

O alloy at different Mg composition using first-principles calculations with GGA+U method

and the polarization properties were calculated according to Berry-phase method. In addition

the polarization was divided into three parts:electronic polarization

iron polarization and piezoelectric polarization. The results indicate that the piezoelectric polarization is the most important part in these contributions.

关键词

氧化锌氧化镁锌自发极化Berry-phase方法

Keywords

ZnOMgZnOspontaneous polarizationBerry-phase method

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