Ab initio Studies of the Structural, Electronic and Mechanical Properties of Zn_1-xCr_xTe


  • A. A. Audu Department of Physics and Materials Science, Kwara State University, Malete, Kwara State, Nigeria
  • W. A. Yahya Department of Physics and Materials Science, Kwara State University, Malete, Kwara State, Nigeria
  • A. A. Abdulkareem Department of Physics and Materials Science, Kwara State University, Malete, Kwara State, Nigeria


Density Functional Theory, Electronic Properties, Mechanical Properties, ZnTe


The structural, electronic, and mechanical properties of Zn_1-xCr_xTe alloys (for x = 0, 0.25, and 1) have been investigated using ab initio plane-wave ultrasoft pseudopotential calculations based on the density functional theory (DFT). The calculations have been carried out within the local density approximation (LDA), generalized gradient approximation (GGA), and Meta-GGA (TB09) exchange-correlation functionals as implemented in the Quantum Espresso suite of codes and Elk Full-Potential Linearized Augmented Plane-wave (FP-LAPW) codes. As it is well known that LDA and GGA underestimate experimental band gaps, we made attempts to improve on the calculated band gaps using Gaussian-Perdew-Burke-Ernzerhof (Gau-PBE), hybrid functionals, and TB09. We found that the use of TB09 gives the best estimation for the electronic band gap within $\approx1\%$ error. The calculated lattice constants are all in good agreement with the experimental results. The p-type doped ZnTe with chromium (Cr) atom was also investigated (50$\%$ Cr impurity added). The Zinc-blende (ZB) CrTe shows a magnetic property, and electronic structure calculations suggest that it may have applications in spintronics. A $1 \times 2 \times 2$ super-cell (25$\%$ Cr impurity added) was created to further study the effects of impurities on the electronic and mechanical properties of ZB ZnTe. The results show changes in the lattice parameters, electronic properties, and mechanical properties. The three materials satisfy the mechanical stability conditions, which suggests that they are all mechanically stable. They are also anisotropic. Moreover, ZnTe and $\mathrm{Zn}_{3}\mathrm{Cr}\mathrm{Te}_{4}$ are ductile while CrTe is brittle.


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How to Cite

Audu, A. A., Yahya, W. A., & Abdulkareem, A. A. (2021). Ab initio Studies of the Structural, Electronic and Mechanical Properties of Zn_1-xCr_xTe. Physics Memoir - Journal of Theoretical & Applied Physics, 3(1), 38–47. Retrieved from https://journals.fulafia.edu.ng/index.php/pmjtap/article/view/96



Material Science, Photonics & Solid State Physics