Physical Review B 88, 134103 (2013)

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

Patricia K. Silas1, Peter D. Haynes,2 and Jonathan R. Yates3

1Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom
2Department of Materials and Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom
3Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom


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 → 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.


Last updated: 12 October 2013