Hello everyone
I am calculating CdSe.
Also I have a reasonable agreement from bulk modulus
(55.6 GPa (calc) vs. 53.8 (exp)), I find a slight overstimation of 1 % in
lattice constant.
I know that LDA is often known to have an overbinding, that should result
in an underestimation of the lattice constant.
How serious should I take this overestimated lattice constant?
Kind regards
Marcel
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Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
