Core Hole Relaxation Energy in Semiconductors. Using a Pseudopotcntial Description of the Core Hole Perturbation

Abstract

AbstractCore hole relaxation energies in semiconductors are calculated by means of a linear response method, combining a model dielectric function with a pseudopotential description of the core hole perturbation. The latter incorporates the core‐orthogonality constraints on the valence electron screening charge density. Both, norm‐conserving pseudopotentials and Ashcroft‐like model pseudopotentials are used. The latter allow to obtain the results in closed analytical form. Atomic local density functional calculations are performed for the intra‐core contribution and combined with the valence electron contribution in the semiconductor, provide total relaxation energies.