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

Abstract A peculiar behaviour was already reported in literature from experimental investigations in the Zn 1− x Cd x Sb 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 Zn 1− x Cd x Sb 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.