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Calculation of Work Function with
Date: 2006/09/18 05:50
Name: Yukihiro Okuno

Dear Open Mx users.

I want to evaluate the work function of the organic molecule at the metalic surface
and local DOS at surface.

By the first principle calculation, such an evaluation of is still not so many.

I found Morikawa san's work.

“Theoretical Investigation on the Electronic Structure of the Alq3/Al Interface”, Jpn. J. Appl. Phys., 45 413-416 (2006).

But, this work use plane wave method, and the calculation is heavy, so I want to
use local orbital merhod like OpenMX.

Are there works that use OpenMX to study the orgamic and metal (like Al) surface,
and can the local orbital method give the correct result like such a situation
that the surface contains metal region?


Yukihiro Okuno
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Re: openmx runtime questions ( No.1 )
Date: 2006/09/19 10:53
Name: T.Ozaki


It would be possible to evaluate the work function and the LDOS.
However, I guess that the work function calculated by the local
basis methods may be sensitive to the quality of basis functions,
while the LDOS may be rather insensitive to that.

So, you may need to check the basis set dependency of the work
funcion carefully. Especially, the cutoff radius of basis function
would be a key parameter.

A paper (PRB 73, 235323 (2006)) has reported that the work function
of the Au (111) surface calculated by OpenMX is 4.9 eV, while the
experimental value is 5.31 eV.



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