Determining the Single Particle Energy States for Poiont Defects

[tommy91779]

Hello all,


I am attempting to determine the single particle electron energy states for an array of neutral point defects in order to construct a plot similar to that seen in figure 1(c) of the following paper

http://link.aps.org/doi/10.1103/PhysRevB.79.195302

However, the identification of these defects states is not as straight forward as in the case of other systems such as HfO2 as they are sometimes buried below the VBM and thus not easily determined by inspection of the band structure. I was wondering if anyone had any experience in determining these energies and if so, would you be willing to share a general procedure.


Thanks in advance

[aron]

The most fool-proof way to do this is through inspection. From a site-projected DOS you may see in what region your defect state lies. Then you can pin this down more precisely through the PROCAR file (the site projected band structure). If you want to be more quantitative and give values with respect to the host band edges, you should really use an alignment procedure to put the eigenvalues on the same energy scale.