Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

at > [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence > Marks > Sent: 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

Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

: 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

Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

n Behalf Of Laurence Marks > Sent: 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 &

Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

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, b

Re: [Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

too much. Best, David -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks Sent: Monday, April 13, 2015 9:36 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] XPS is there a shift of fermi

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 it in the past for something else. On Mon, Apr 13, 2015 at 11:04 AM, David Olmsted wrote: > Dear Peter and all lis

[Wien] XPS is there a shift of fermi energy from core-hole? Can I estimate it?

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 non-hy