[DFTB-Plus-User] formation enthalpie silicon carbide
aradi at uni-bremen.de
Tue Apr 26 15:34:46 CEST 2016
> 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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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