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Chin. Phys. B, 2016, Vol. 25(7): 076104    DOI: 10.1088/1674-1056/25/7/076104

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 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
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.
Keywords:  first principles calculations      density functional theory      II-VI semiconductors      structural      electronic      and elastic properties  
Received:  17 January 2016      Revised:  06 April 2016      Accepted manuscript online: 
PACS:  61.72.uj (III-V and II-VI semiconductors)  
  73.20.At (Surface states, band structure, electron density of states) (Elastic moduli)  
Corresponding Authors:  M Shakil     E-mail:,

Cite this article: 

M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study 2016 Chin. Phys. B 25 076104

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