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StrainBands

By Joe Ringgenberg1, Joydeep Bhattacharjee2, Jeffrey B. Neaton3, Jeffrey C Grossman4, Eric Schwegler5

1. University of California, Berkeley 2. Molecular Foundry, Lawrence Berkeley National Laboratory 3. Lawrence Berkeley National Laboratory 4. Massachusetts Institute of Technology 5. Lawrence Livermore National Lab

Explore the influence of strain on first-principles bandstructures of semiconductors.

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Version 1.1 - published on 11 Aug 2008

doi:10.4231/D3ZC7RT42 cite this

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Abstract

Strain Bands uses first-principles density functional theory within the local density approximation and ultrasoft pseudopotentals to compute and visualize density of states, E(k), charge densities, and Wannier functions for bulk semiconductors. Using this tool, you can study and learn about the bandstructures of bulk semiconductors for various materials under hydrostatic pressure and under strain conditions. Physical parameters such as the bandgap and effective mass can also be obtained from the computed E(k). We note here that the bandgaps obtained with DFT-LDA are underestimated, by about a factor of two for some semiconductors (including Si and GaAs), as is well known.

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  • Electronic structure calculations performed by PWscf and Quantum-Espresso v3.2.2
  • Maximally-localised Wannier functions calculated by Wannier90 v1.0.2
  • Cite this work

    Researchers should cite this work as follows:

    • Joe Ringgenberg; Joydeep Bhattacharjee; Jeffrey B. Neaton; Jeffrey C Grossman; Eric Schwegler (2008), "StrainBands," http://nanohub.org/resources/strainbands. (DOI: 10.4231/D3ZC7RT42).

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