First Principle Calculations to Predict the Preferred Crystal and Structural Parameter of Indium Phosphate

Authors

  • Jacob Yohanna Baro Deparment of Theoreical and Applied Physics African Universiy of Science and Technology, Abuja-Nigeria https://orcid.org/0000-0003-1141-6194
  • Solomon Tahiru Tonga Department of Physics Taraba State University, Jalingo-Nigeria

Keywords:

InP, Zinc-Blende, Rocksalt, Wurtzite

Abstract

The structural and electronic properties and phase transition under pressure of Indium phosphide in Zinc-blende, Rock salt, and wurtzite structure were studied using the first principle calculations based on the density functional theory by means of the pseudo-potential plane-waves method. The calculation was performed within the Generalised Gradient Approximations (GGA) within Perdew-Burke and Ernzerhof (PBE) exchange-correlation functional. On the basis of the Murnaghan equation of state, the transition pressure between the Zinc-Blende to RockSalt phases, Zinc-blende to Wurtzite, and RockSalt to Wurtzite was investigated.

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article IJEAP :  First Principle Calculations to Predict the Preferred Crystal and Structural Parameter of Indium Phosphate

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Published

2022-09-25

How to Cite

[1]
J. Yohanna Baro and S. Tahiru Tonga, “First Principle Calculations to Predict the Preferred Crystal and Structural Parameter of Indium Phosphate ”, International Journal of Engineering and Applied Physics, vol. 2, no. 3, pp. 502–514, Sep. 2022.

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