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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? Sincerely. Yukihiro Okuno

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Re: openmx runtime questions ( No.1 ) Date: 2006/09/19 10:53 Name: T.Ozaki Hi, 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. Regards, TO

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