Treatment of a semi-metal to metal structural phase transition: convergence properties of the A7 to sc transition of arsenic

TL;DR

This paper investigates the convergence issues encountered in studying the A7 to simple cubic phase transition of arsenic, a semi-metal to metal structural change, using density functional methods.

Contribution

It provides an analysis of the convergence properties specific to the A7 to sc transition in arsenic, addressing computational challenges in modeling this phase change.

Findings

Identified key convergence challenges in density functional calculations for arsenic's phase transition.

Provided methodological insights to improve computational accuracy for semi-metal to metal transitions.

Enhanced understanding of the structural phase transition mechanisms in arsenic.

Abstract

The material presented here is supplementary to the article entitled: "Density-functional investigation of the rhombohedral to simple cubic phase transition of arsenic"; it deals with the convergence issues involved in studying a semi-metal to metal structural phase transition such as the A7 to sc transition of arsenic.