Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study

TL;DR

This study investigates how arsenic's Fermi surface evolves during the rhombohedral to simple-cubic phase transition under pressure, using Wannier interpolation to reveal detailed electronic structure changes and associated singularities.

Contribution

It provides a detailed Wannier interpolation analysis of arsenic's Fermi surface evolution across a phase transition, highlighting the folding of Fermi surfaces and van Hove singularities.

Findings

Fermi surface folding occurs during the phase transition.

Van Hove singularities emerge near the Fermi level.

High convergence is necessary for accurate modeling.

Abstract

The pressure dependence of the Fermi surface of arsenic is examined using the technique of Wannier interpolation, enabling a dense sampling of the Brillouin zone and the ability to capture fine features within it. Focusing primarily on the A7 to simple-cubic phase transition, we find that this semimetal to metal transition is accompanied by the folding of Fermi surfaces. The pressure dependence of the density of states (DOS) of arsenic indicates that the onset of the Peierls-type cubic to rhombohedral distortion is signified by the appearance of emerging van Hove singularities in the DOS, especially around the Fermi level. As we noted in an earlier study, high levels of convergence are consequently required for an accurate description of this transition.