Density of States plot

  1. Jul 25, 2014 #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. Jul 25, 2014 #2
    Dos gives "the number of states" not "the number of electrons" in an energy range.
     
  4. Jul 25, 2014 #3
    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. Jul 25, 2014 #4
    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. Aug 8, 2014 #5
    we can also differentiate magnetic and non magnetic materials (except anti-ferromagnetic materials)
     
  7. Aug 8, 2014 #6
    @ useful nucleus how do we get idea about number 3?
     
  8. Aug 8, 2014 #7
    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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