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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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Archive Version 1.0
Published on 12 Jun 2007, unpublished on 11 Aug 2008
Latest version: 1.1. All versions

doi:10.4231/D3901ZF6M 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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