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