[Wien] Surface dipole of a metal
Peter Blaha
peter.blaha at tuwien.ac.at
Wed Jun 7 11:30:20 CEST 2023
Maybe: Use 3ddens (valence only) and integrate the layers and sum them
up properly.
But it could be too inaccurate due to the lousy grids ....
Am 07.06.2023 um 11:14 schrieb 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 <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 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><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><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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--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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