In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure.
This activity is adapted from an assignment used in MSE 304 at the University of Illinois at Urbana Champagne.
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Researchers should cite this work as follows:
- Simulation Powered Learning Activity
- computational materials science