|Contributor Name||nanoHUB login or other contact information|
At a Glance
Use first-principles density functional theory to compute the bandstructures, densities of states, charge densities, and Wannier functions of semiconductors, in equilibrium, under pressure or strain, and under unaxial stress.
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, as is well known.
Are there any related seminars, tutorials, homework assignments, or other items on nanoHUB? Any other books or references that help explain the theory? If so, list them here:
- Chapter 7 in Important Book by Joe Programmer, Addison-Wesley, 2005.
- Electronic structure calculations performed by PWscf and Quantum-Espresso v3.2.2 (http://www.pwscf.org)
- Maximally-localised Wannier functions calculated by Wannier90 v1.0.2 (http://www.wannier.org)
|Joe Ringgenberg||Tool Development|
|Jeffrey Neaton, Jeffrey Grossman||Theory|
This work was funded by the NCN.
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