Etude des propriétés vibrationnelles en fonction de la composition de l’alliage 𝑩𝑵𝒙𝑷(𝟏−𝒙)

Abstract

In this work, we present a first principles study on the vibrational properties of the ternary alloy 𝐵𝑁𝑥𝑃(1−𝑥) in the zinc blende (B3) phase. In all the study, we have used ab-initio calculations based on the Density Functional Theory (DFT) combined with the pseudo-potentials method. The resolution of the Kohn-Sham equations is performed self-consistently by using a plane wave basis as implanted in the ABINIT code. For the exchange and correlation potential term, we have studied the effects by using LDA (Local Density Approximation).