Density of States Plots - Uses & Importance

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SUMMARY

The discussion centers on the significance of Density of States (DOS) plots in the context of Density Functional Theory (DFT) calculations for solids and nanoparticles. DOS plots provide critical insights into the number of electronic states available within a specific energy range, which is essential for evaluating properties such as electron effective mass, carrier concentration, and the behavior of defects in materials. The separation of contributions from different atoms or orbitals in DOS plots allows researchers to differentiate between magnetic and non-magnetic materials, enhancing the understanding of material properties.

PREREQUISITES
  • Understanding of Density Functional Theory (DFT)
  • Familiarity with electronic properties of solids
  • Knowledge of Density of States (DOS) calculations
  • Basic concepts of defect states in materials
NEXT STEPS
  • Explore advanced techniques in DFT software for DOS calculations
  • Learn about the interpretation of charge density plots in relation to DOS
  • Investigate methods for evaluating electron effective mass in materials
  • Study the implications of defect states on the electronic properties of materials
USEFUL FOR

Researchers in materials science, physicists studying solid-state properties, and engineers working with semiconductor materials will benefit from this discussion on the applications and interpretations of Density of States plots.

assed
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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.
 
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assed said:
I know the density of states gives the number of electrons in the range of energy

Dos gives "the number of states" not "the number of electrons" in an energy range.
 
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.
 
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.
 
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we can also differentiate magnetic and non magnetic materials (except anti-ferromagnetic materials)
 
@ useful nucleus how do we get idea about number 3?
 
sarose said:
@ useful nucleus how do we get idea about number 3?

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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