[Pw_forum] heat of formation for Mg3N2
Xiangmei Duan
duan at physics.usyd.edu.au
Thu Aug 24 07:00:58 CEST 2006
Dear Stefano,
I found the problem about the heat of formation for Mg3N2, which came from
the bulk Mg. The binding energy I got 4.95/2 eV is too large comparing to
other LDA calc. (~1.76-1.78 eV) and expt. vealus (1.51 eV).
My lattice parameter c is too large !!! - not fully optimized !
Now the binding energy for Mg bulk is 1.79 eV, and the heat of formation
for Mg3N2 is -4.97 eV.
Sorry for my carelessness,
Best wishes,
Xiangmei
More information about the Pw_forum
mailing list