Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

By André Schleife1; Materials Science and Engineering at Illinois1

1. University of Illinois at Urbana-Champaign

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Teaching Materials

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Abstract

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.

Credits

This activity is adapted from an assignment used in MSE304 at the University of Illinois, Urbana-Champagne.

Cite this work

Researchers should cite this work as follows:

  • André Schleife, Materials Science and Engineering at Illinois (2017), "Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials," https://nanohub.org/resources/27111.

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Tags

  1. band structure
  2. computational materials science
  3. density functional theory (DFT)
  4. density of states
  5. materials science
  6. metals
  7. NCN Group - Materials Science
  8. simulation-based learning
  9. tool:dftqe