QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on February 13, 2017, 20:22

Title: Band gap of an alloy
Post by: Inaoton on February 13, 2017, 20:22

hello
          how can i measure the bandgap of an alloy?

Title: Re: Band gap of an alloy
Post by: Jess Wellendorff on February 13, 2017, 21:04

In exactly the same way as you would measure the bandgap of a pure material. Mainlt 2 options:
1) Compute the electronic band structure and plot it using the Bandstructure Analyzer. Then use the mouse to measure band-to-band energy differences.
2) Compute the electronic DOS, and plot it using the 2D Plot plugin, zoom in around the Fermi level to see the band gap.