Structural investigation of the Zn1−xCdxSb solid solution by density-functional theory approach

A peculiar behaviour was already reported in literature from experimental investigations in the Zn1−xCdxSb solid solution around x = 0.5. This behaviour was assumed to be linked to an ordering in the phase; however this assumption was never confirmed. The aim of this work was to understand this behaviour from a theoretical point of view. DFT calculations were performed to calculate the energy and the lattice parameters for all the possible structures of Zn1−xCdxSb with several compositions (x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1.0). The results show that an ordering appears in the most stable structure for x = 0.5. This ordering consists in stacked planes each containing only one chemical species.

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