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

Download (PDF)

Licensed according to this deed.

Published on

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.

This activity is adapted from an assignment used in MSE 304 at the University of Illinois at Urbana Champagne.

Materials Science and Engineering at Illinois

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.

    BibTex | EndNote

Tags