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.

Researchers should cite this work as follows:

• Joe Ringgenberg; Joydeep Bhattacharjee; Jeffrey B. Neaton; Jeffrey C Grossman; Eric Schwegler (2008), "StrainBands," DOI: 10254/nanohub-r2815.2. (DOI: 10254/nanohub-r2815.2).

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1. band structure
2. material science
3. nanoelectronics
4. NCN@Berkeley Supported
5. NCN Supported