Dielectric function of the Si(113)3x2ADI surface from ab-initio methods

TL;DR

This paper uses ab-initio density-functional theory to calculate the dielectric function of the Si(113) 3x2 ADI surface, emphasizing the importance of k-point convergence for accurate spectra.

Contribution

It provides a detailed ab-initio analysis of the dielectric properties of the Si(113) 3x2 ADI surface, highlighting the role of k-point sampling in the calculations.

Findings

K-point convergence significantly affects the dielectric spectra.

The imaginary part of the dielectric function was computed for the surface.

The study demonstrates the importance of k-point sampling in surface dielectric calculations.

Abstract

We have investigated the imaginary part of the dielectric function Im(epsilon) of the (113) 3x2 ADI reconstructed surface of silicon. The calculations have been performed for a periodic slab within the plane-wave pseudopotential approach to the density-functional theory. The three diagonal components of Im(epsilon) have been derived from the momentum matrix elements within the independent particle random phase approximation (IPRPA). In this article, the importance of the k-point convergence is figured out by inspecting k-point resolved spectra.