Electronic Structure of Zinc-Blende and Hexagonal Semiconductors: Comparative Theoretical Study
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Using a self-consistent Korringa-Kohn-Rostoker Green function method and the local density approximation for the exchange and correlation potentials, we calculated the electronic structure and the corresponding densities of states for two semiconducting compounds that exist in both cubic (zinc-blende) and hexagonal (wurtzite and NiAs-type) crystal structures, i.e., for CdSe and MnTe. Due to the use of the same method of calculation for both structures a comparison between the obtained results and finding the factors that determine the difference between the properties of these two phases are possible. The presented local density approximation-Korringa-Kohn-Rostoker results might be of importance for the understanding of the factors that determine the relative stability of different phases of semiconducting compounds.
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