Ab initio calculation of electronic structure and structural properties of ZnSe xTe 1−x

• Published in: Journal of crystal growth Vol. 138; no. 1; pp. 499 - 503
• Main Authors: Freytag, B., Rössler, U.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 1994
• ISSN: 0022-0248; 1873-5002
• DOI: 10.1016/0022-0248(94)90857-5

The ternary mixed crystal system ZnSe x Te 1- x has recently attracted renewed 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 the stable crystal structure and the lattice constant in dependence on the composition x of the system. Our results are in quantitative agreement with structural properties but we find a bowing in the bandgap much 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.