中国物理B ›› 2016, Vol. 25 ›› Issue (7): 76104-076104.doi: 10.1088/1674-1056/25/7/076104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study

M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal   

  1. 1 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan;
    2 Simulation Laboratory, Department of Physics, the Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan
  • 收稿日期:2016-01-17 修回日期:2016-04-06 出版日期:2016-07-05 发布日期:2016-07-05
  • 通讯作者: M Shakil E-mail:shakil101@yahoo.com,m.shakil@uog.edu.pk

Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study

M Shakil1, Muhammad Zafar2, Shabbir Ahmed2, Muhammad Raza-ur-rehman Hashmi2, M A Choudhary2, T Iqbal1   

  1. 1 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan;
    2 Simulation Laboratory, Department of Physics, the Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan
  • Received:2016-01-17 Revised:2016-04-06 Online:2016-07-05 Published:2016-07-05
  • Contact: M Shakil E-mail:shakil101@yahoo.com,m.shakil@uog.edu.pk

摘要: The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe1-xTex in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

关键词: first principles calculations, density functional theory, II-VI semiconductors, structural, electronic, and elastic properties

Abstract: The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe1-xTex in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

Key words: first principles calculations, density functional theory, II-VI semiconductors, structural, electronic, and elastic properties

中图分类号:  (III-V and II-VI semiconductors)

  • 61.72.uj
73.20.At (Surface states, band structure, electron density of states) 62.20.de (Elastic moduli)