[DFTB-Plus-User] formation enthalpie silicon carbide

Bálint Aradi aradi at uni-bremen.de
Tue Apr 26 15:34:46 CEST 2016


Dear Kim,

> I have a problem with getting the right formation enthalpy of silicon carbide. I tried the calculation with several skf files. Using the pbc03, I got a value of -0.2949299 eV, but the results in the paper on which pbc is based shows a different one at around -0.73, as one can see in figure 5, 6 in the paper E. Rauls et al. / Solid State Communications 111 (1999) 459–464" doi:10.1016/S0038-1098(99)00137-4.
> The usage of pbc-01 gave no improvement.
> I would be very grateful if you could hepl me with my problem as a try to make a phase diagram of silicon carbide surfaces based on the formation enthalpy of silicon carbide.

I get also -0.3 eV with the pbc set. I can not follow, how your
conclusion on an expected value of -0.73 resulted, as the mentioned
paper gives you surface formation energies as function of the difference
of the chemical potentials for Si in bulk Si and in bulk SiC.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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