A query of "dangling bonds" calculation by using VASP
Posted: Fri Jan 09, 2009 1:37 pm
Dear all,
I'm a new learner of VASP.
Recently, I did a few surface calculations of Lead Titanate (PbTiO3) with cubic structure, the unreconstructed (111) surfaces.
I expected dangling bonds to appear in the band gap from the O and Ti dangling bonds in my calculations (both un-relaxated stucture and relaxed structure). However, in all my surface calculations above, there are no states in the gap. Thus I guess that VASP dosen't consider the surface dangling bond in the surface calculations, am I right?
Problem:
1. I want to know if my results are reasonable?
2. Can VASP calulate the surface dangling bond states and how to do such a calculation?
I'm a new learner of VASP.
Recently, I did a few surface calculations of Lead Titanate (PbTiO3) with cubic structure, the unreconstructed (111) surfaces.
I expected dangling bonds to appear in the band gap from the O and Ti dangling bonds in my calculations (both un-relaxated stucture and relaxed structure). However, in all my surface calculations above, there are no states in the gap. Thus I guess that VASP dosen't consider the surface dangling bond in the surface calculations, am I right?
Problem:
1. I want to know if my results are reasonable?
2. Can VASP calulate the surface dangling bond states and how to do such a calculation?