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

Jacob Yohanna Baro; Solomon Tahiru Tonga

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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