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Density of States plot

  1. Hello.
    I have been in contact with some papers that use DFT softwares for calculating properties of solids, nanoparticles, etc and a lot of them comes with colorfull plots of density of states. I know the density of states gives the number of electrons in the range of energy, but what I don't know is what is the importance of the plots they usually present in these papers. They don't do a very detailed analysis of these plots so I wonder what are they used for and why separate the contributions of each atom/orbital to the DOS.
    Thanks.
     
    Last edited: Jul 25, 2014
  2. jcsd
  3. Dos gives "the number of states" not "the number of electrons" in an energy range.
     
  4. Thanks. Already knew that, just expressed myself in a wrong way.
    I will let the original post the way it was, since your reply is right below it.
     
  5. DOS plots have tons and tons of "raw" information which can be useful for people working in different fields.

    Examples:
    1- Evaluating electron effective mass.
    2- Evaluating carrier concentration.
    3- Deducing wheather a neutral anion vacancy in a metal oxide leads to an F-center or polarons.
    .....
    And the lest goes on.
     
    Last edited: Jul 25, 2014
  6. we can also differentiate magnetic and non magnetic materials (except anti-ferromagnetic materials)
     
  7. @ useful nucleus how do we get idea about number 3?
     
  8. One can first look at the DOS plot to determine the range of the defect-induced state, then by plotting the corresponding charge density in space, it is possible to see the site of electron localization. But I think it is not possibly to fully decide this by the DOS plot alone.
     
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