Electronic Structure of Silicon Phases Resulting from Decompression from $\beta$-Sn

ORAL

Abstract

We present an \textit{ab initio} study of the electronic structure of the silicon phases that result from decompression from the metallic $\beta$-Sn phase, namely the BC8 (Si III), the hexagonal diamond (Si IV), the R8 (Si XII), and the yet unobserved ST12 phases. To correct for the inadequacies in the DFT-LDA quasiparticle energy spectra we employ quasiparticle corrections with the framework of the GW approximation. In doing so we find that the R8 phase should be semiconducting at lower pressures We also analyze the effect of strain and doping on these materials in an attempt to find novel applications for these phases, from high-mobility semiconductors to superconductivity.

*This work was supported by the National Science Foundation Grant No. DMR07-05941, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by NERSC and NPACI

Authors

  • Brad Malone

    • UC Berkeley, Lawrence Berkeley National Laboratory
  • Jay Sau

    • UC Berkeley, Lawrence Berkeley National Laboratory
  • Marvin L. Cohen

    • UC Berkeley, Lawrence Berkeley National Laboratory
    • Department of Physics, U C Berkeley, Material Science Divsion, LBNL
    • epartment of Physics, UC Berkeley
    • University of California, Berkeley
    • UC Berkeley, and LBL
    • UC Berkeley
    • UC Berkeley \& LBNL