First-principles Calculations of Stressed Ru2Si3

CUI Dong-meng; JIA Rui; XIE Quan; ZHAO Ke-jie

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First-principles Calculations of Stressed Ru₂Si₃

paper | 更新时间：2020-08-12

- First-principles Calculations of Stressed Ru₂Si₃
- Chinese Journal of Luminescence Vol. 32, Issue 9, Pages: 907-912(2011)
- 作者机构：
  
  1. 中国科学院微电子研究所, 北京 100029
  2. 贵州大学理学院,贵州大学新型光电子材料与技术研究所, 贵州贵阳 550025
- 作者简介：
- 基金信息：
  
  973"
- DOI：
  CLC： O472.3;O471.5
- Received：24 March 2011，
  
  Revised：05 May 2011，
  
  Published Online：22 September 2011，
  
  Published：22 September 2011
- 稿件说明：
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崔冬萌, 贾锐, 谢泉, 赵珂杰. Ru2 Si3 在应力作用下的第一性原理研究[J]. 发光学报, 2011,32(9): 907-912

CUI Dong-meng, JIA Rui, XIE Quan, ZHAO Ke-jie. First-principles Calculations of Stressed Ru2Si3[J]. Chinese Journal of Luminescence, 2011,32(9): 907-912
崔冬萌, 贾锐, 谢泉, 赵珂杰. Ru2 Si3 在应力作用下的第一性原理研究[J]. 发光学报, 2011,32(9): 907-912 DOI：

CUI Dong-meng, JIA Rui, XIE Quan, ZHAO Ke-jie. First-principles Calculations of Stressed Ru2Si3[J]. Chinese Journal of Luminescence, 2011,32(9): 907-912 DOI：

摘要

采用基于第一性原理的密度泛函理论(Density functional theory)赝势平面波方法

对应力下Ru

的电子结构和光学性质进行了理论计算和比较。计算结果表明:随着正应力的逐渐增大

导带向高能方向移动

带隙

明显展宽;随着负应力的逐渐增大

带隙缓慢减小并且始终为直接带隙。光学性质曲线随着负应力的不断减小至正应力的不断增大都向高能方向漂移。

Abstract

Electronic structure and optical properties of Stressed Ru

have been calculated and compared using the first-principle density function theory pseudopotential method. The calculated results show that the energy band-gap increases with increasing the positive stress; the energy band-gap decreases with increasing the negative stress

and Ru

always is direct band-gap semiconductor. The curves of optical properties tend to high-energy direction with increasing the stress.

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Keywords

references

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