Perhaps a more physical way to
look at things would be to use the maximally localized Wannier functions
(which are quite similar but have a more molecular meaning).
How exactly to do that?
Or you mean exactly looking at LDOS of some energy region?
2006/12/4, Oleksandr Voznyy [EMAIL PROTECTED]:
I still haven't got any reasonable explanation from other people.
The only suggestion I hear many times that hybridization concept is
oversimplified and you need to think of molecular orbitals rather than
simple hybridization of atomic orbitals.
I think the simplest way to see what hybridization you have is to look
at DRHO plot.
Looking at just LDOS of some energy window can mislead your conclusions.
For example, recently I've tried to do similar things for GaAs surface.
In some of my geometries (of something adsorbed on GaAs surface)
Hi Alexander,
Marcos,
you can see the PDOS for x,y,z (more correctly, for l=-1,0,1 components)
but keep in mind that the division into x,y,z, is absolutely arbitrary -
they are just the projections onto a given axis.
I mean that the (free) atoms are spherically symmetrical, so that x,y,z
Marcos,
you can see the PDOS for x,y,z (more correctly, for l=-1,0,1 components)
but keep in mind that the division into x,y,z, is absolutely arbitrary -
they are just the projections onto a given axis.
I mean that the (free) atoms are spherically symmetrical, so that x,y,z
components are just
Hi all,
I would like to obtain the PDOS of a Carbon-based system, but for the
different 2p orbitals in separate, that is, PDOS(2p_x), PDOS(2p_y) and
PDOS(2p_z), as well as the LDOS for these orbitals alone, so as to
determine if elctronic states near the Fermi energy have solely p_z
character, or
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