B. Freytag et U. Rossler, AB-INITIO CALCULATION OF ELECTRONIC-STRUCTURE AND STRUCTURAL-PROPERTIES OF ZNSEXTE1-X, Journal of crystal growth, 138(1-4), 1994, pp. 499-503
The ternary mixed crystal system ZnSexTe1-x has recently attracted ren
ewed interest as basic material for the blue/green laser diode. We use
norm-conserving pseudopotentials in connection with the local density
and virtual crystal approximation for ''ab-initio'' calculations of t
he stable crystal structure and the lattice constant in dependence on
the composition x of the system. Our results are in quantitative agree
ment with structural properties but we find a bowing in the bandgap mu
ch smaller than in the experimental data. To check the quality of our
results, we use pseudopotentials which either consider the d-electrons
of Zn in the core or treat them explicitly as valence electrons.