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["Zhenhua Zeng" <myid520@163.com>]

Dear abinit users,

    It can be seen that someone had similar problem with me. I want to calculate the work function of transition metal Au and adsorbate-substrate system of oxygen atom adsorbing on Au(111) surface. 

    I known the work function is calculated as the difference between the average electrostatic potential in the vacuum and the Fermi energy of the slab(same as the formula gived by paul). Abinit can give the Fermi energy in output file. But I want to known how to get the average electrostatic potential in the vacuum. 

    VASP can give average electrostatic potential at each ion from V4.4.4 by using parameter and utility. I want to known if abinit has the similar function. Does there have someone who have experience of calculating work function. Your help will be greatly appreciated!

Best regards.
Zhenhua Zeng
Hunan University, PR. china





>From: pnuber@yahoo.com 
>To: forum@abinit.org 
>Subject: Calculation of molecular work function 
>Date: Thu, 15 Jul 2004 11:53:30 +0200 
>
>Dear All
>
>I wish to use abinit to calculate the work function of carbon 
>nanotubes. Does it make sense to do it by:
>Phi = phi - mu
>(Phi=work function, phi=electrostatic potential at vacuum of supercell 
>and
>mu = fermi energy)?
>
>Does anybody have experience on doing this? How well is the agreement 
>with experiment?
>
>regards
>paul

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