Band structure and chemical bonding of GaP: pressure-induced effects. (1st November 2020) - Bouarissa, N.
ABSTRACT : We present a theoretical study on electronic structure and chemical trends of zinc-blende GaP under compression up to 100 kbar obtained from a pseudopotential approach calculations. The influence of high pressure on the features of interest has been examined and reported. The dynamics of chemical bonds in the compound in question is investigated by analyzing the profiles of the electron charge densities. Our findings show generally a good accord with experiment. The present study can contribute in the understanding of the pressure effects on the electronic properties and chemical bonding of GaP material.