I want to calculate the density of states of GaAs conduction band (preferably each valley like Gamma, L and X). Is there any software available where I can easily generate DOS?

Has the DOS of GaAs been studied previously?

  • 4
    $\begingroup$ +1. Thanks for joining our site Tom, and welcome!!! I hope you get an answer quickly! Your question about whether or not previous studies have been done, might come across better if you show you've done some research. I'd be surprised if you can't find any papers on the subject after doing at least a bit of searching. $\endgroup$ Jul 23, 2020 at 15:42

1 Answer 1


The $\ce{GaAs}$ is one of the must studied semiconductors. One of its main application was as the active site of semiconductor laser, becoming the first stable material used on this devices (by stable, I mean long time duration at room temperature) and it is used in any red (due to the gap) laser pointer.

For electronic data, you can consult this page at the Russian Ioffe institute.

Answering your questions:

  • Codes for calculate the density of states (DOS): SIESTA, Quantum Espresso, ABINIT, ORCA, CASTEP (all free), VASP, CRYSTAL ($$$). (almost any software capable to work with periodic systems)*.
  • Has DOS of GaAs been studied previously: Yes. In the Ioffe page you will find information about the electronic properties.

*Be aware that one of the pitfalls of DFT is the calculation of the gap for semiconductor materials. But, the shape of the bands and DOS are calculated right.

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    $\begingroup$ +1 Very nice answer. I would just like to point out that Castep is free for academic users, see: castep.org/CASTEP/GettingCASTEP $\endgroup$
    – ProfM
    Jul 23, 2020 at 18:06
  • $\begingroup$ That's good to know @ProfM, thank for the information. $\endgroup$
    – Camps
    Jul 23, 2020 at 18:58

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