TY - JOUR AU - Yohanna Baro, Jacob AU - Tahiru Tonga, Solomon PY - 2022/09/25 Y2 - 2024/03/28 TI - First Principle Calculations to Predict the Preferred Crystal and Structural Parameter of Indium Phosphate JF - International Journal of Engineering and Applied Physics JA - International Journal of Engineering and Applied Physics VL - 2 IS - 3 SE - Articles DO - UR - https://ijeap.org/ijeap/article/view/89 SP - 502-514 AB - <p>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.</p> ER -