Extracting convergent surface energies from slab calculations

TL;DR

This paper addresses the challenge of accurately extracting surface energies from slab calculations by identifying divergence issues and proposing a solution that ensures rapid convergence and precision.

Contribution

It demonstrates that divergence issues occur even with consistent computational methods and introduces a new approach to eliminate divergence and improve accuracy.

Findings

Divergence in surface energy calculations can occur with consistent methods.

A new approach effectively eliminates divergence.

The proposed method achieves rapid convergence and high accuracy.

Abstract

The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the divergence and leads to rapidly convergent and accurate surface energies.