I'm using VASP to compute the partial density of states projected on spherical harmonics around each atom in my unit cell. My valence band looks good, with a large contribution from the Te-p states. However my conduction band looks 50/50 with Cd-s and Te-s states. I was expecting much more dominance of Cd-s states. Any idea what's wrong? Is it really 50/50?
I've done a structural relaxation already, this is a static DOS. I've tried more k-points, and both the tetrahedron mesh and gaussian smearing, same phenomena.
Dear Mr. Buurma
reason of this phenomenon maybe will be due to perform calculation by pseudopotential methode. If you are agree, I can do calculations for you by full potential method. Then you compare my data with your obtained data.
Hey Jaafar,
I'm currently using the PAW method under PBE GGA. If you'd be willing to try a simple bulk CdTe sim with full potentials I'd love to compare them.
Hey Christopher,
I calculated density of states and band structure for each atom and orbital by using PBE and EV exchange -correlation term.
Jaafar,
This looks exactly like the behavior I was expecting. What's odd to me is that my PBE calculation doesn't resemble yours. Could you comment on major differences between our two methods?
It looks like we both used full potentials (I used PAW).
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