: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Monday, April 13, 2015 11:42 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can
I estimate it?
Did you ever plot
: Monday, April 13, 2015 9:36 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] XPS is there a shift of fermi energy from
core-hole? Can I estimate it?
A comment that may be useful. If you have a deep core level on another
atom that is not that close you may be able to use
Did you ever plot a DOS for the regular structure and the core-hole
supercell ??
I assume, the material is an insulator, so EF should be at the top of
the valence band, just below the gap.
In the core-hole calculation you get of course a metal, and EF is NOT at
the top of the valence band, but
for WIEN2k users
Subject: Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can
I estimate it?
A comment that may be useful. If you have a deep core level on another atom
that is not that close you may be able to use that as a reference instead --
seemed reasonable when I used
energy from core-hole? Can
I estimate it?
A comment that may be useful. If you have a deep core level on another atom
that is not that close you may be able to use that as a reference instead --
seemed reasonable when I used it in the past for something else.
On Mon, Apr 13, 2015 at 11:04 AM, David
A comment that may be useful. If you have a deep core level on another
atom that is not that close you may be able to use that as a reference
instead -- seemed reasonable when I used it in the past for something
else.
On Mon, Apr 13, 2015 at 11:04 AM, David Olmsted olms...@berkeley.edu wrote:
Dear Peter and all list members,
[Peter, thanks again for the response below.]
I am modeling XPS binding energy using a one-half core-hole, offset by
background charge.
I am looking at the Al-2p states in the Al-P-O-H system, and looking at
shifts in the
XPS energy between hydrated and
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