First-principles computation of the Born effective charges and their band-by-band decomposition

Abstract

The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles by different techniques. Its band-by-band decomposition appeared recently as a powerful tool for the microscopic characterisation of the bonding in solids. We describe the connections between the different expressions used for the computation of Z*, and analyze the possible associated band-by-band decompositions. We show that unlike for the full Z*, the different band-by-band values are not equal, and emphasize that one of them has an interesting physical meaning.