[Wien] Surface dipole of a metal

[Laurence Marks]

Dear Gerhard,

Of course why it exists is textbook physics, e.g. the classic Lang-Kohn
paper https://doi.org/10.1103/PhysRevB.3.1215. Unfortunately I don't think
a 1979 paper will indicate how to calculate it from Wien2k numbers.

Getting a relative number for the combination of the MIP and surface dipole
is easy -- the difference between E_f and vacuum for a good surface slab.
Separating them is not so easy. The only thing I can think of is the charge
& dipole for each atom (aim) from which one can backout something, or
(maybe) subtract a dstart density potential from the final potential.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Jun 7, 2023, 01:41 Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> Maybe you find something useful in:
> Springer Tracts in Modern Physics Vol. 85 Solid Surface Physics  (1979)
> J. HöIzl F.K.Schulte "Work Function of Metals"
>
> It should be available online as pdf
>
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Physics
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
> Laurence Marks [laurence.marks at gmail.com]
> Gesendet: Dienstag, 6. Juni 2023 18:37
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Surface dipole of a metal
>
> Dear Saeid,
>
> Thanks for the suggestion. One can certainly calculate a surface dipole
> for an adsorbate using the method you suggest, subtracting that for a clean
> surface from the adsorbed case.
>
> However, what I want is the dipole of just the metal, e.g. the classic
> Lang-Kohn form https://doi.org/10.1103/PhysRevB.3.1215. I want to
> separate the dipole from the mean-inner potential component.
>
> --
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu<http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Jun 6, 2023, 11:26 <sjalali at sci.ui.ac.ir<mailto:
> sjalali at sci.ui.ac.ir>> wrote:
>
> Dear Prof. Laurence Marks,
> Hi,
> Thank you for your inquiry. Calculating the surface dipole of a metal can
> be an interesting and challenging task. While I cannot provide a personal
> account of testing the DIPOLE option in AIM, I can suggest an approach that
> might be helpful.
>
> The surface dipole moment, denoted as $\mu$ in Debye, can be calculated
> using the Helmholtz equation:
>
> $\Delta\Phi = \frac{1}{2\pi\Theta}\frac{\mu}{A}$,
>
> where $\Delta\Phi$ is the work-function change in eV, $A$ is the area per
> ($1\times1$) surface unit cell in $\text{\AA}^2$, $\Theta$ represents the
> adsorbate coverage in monolayers. The equation expressing the surface
> dipole moment is given by Eq. (4) of  Ref. [Physical Review B, 73, 165424
> (2006)], see also Fig. 2 of this reference, where $\mu$ and $\Delta \Phi$
> are shown as a function of coverage for O in the fcc-hollow site.
>
> The work function, as the difference between the electrostatic potential
> in the middle of the vacuum and the Fermi energy of the slab, can be
> calculated using Eq. (1) of  Ref. [
> http://dx.doi.org/10.1016/j.commatsci.2009.09.027], you would also see
> Fig. 2 of [http://dx.doi.org/10.1063/1.3486216].
>
> I hope this suggestion is helpful to you. Should you have any further
> questions or require more specific guidance, please feel free to ask.
> Good luck with your research!
> Warmest Regards,
> Saeid
>
>
>
>
> Quoting Laurence Marks <laurence.marks at gmail.com<mailto:
> laurence.marks at gmail.com>>:
>
> I wonder if anyone has a good suggestion for calculating the surface
> dipole of a metal (e.g. Al). The DIPOLE option in aim might do it, although
> I have no idea if that works. If anyone has tested it please let me know;
> alternatively, if you have an inspiration on how to test it against a
> calibrant that would be informative.
>
> I am always hopeful...
>
> --
> Professor Laurence Marks (Laurie)
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu<http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
>
>
>
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