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The structural phase transformations in the chalcopyrite semiconductor AgInTe2 have been studied up to 10 GPa on both pressure increase and decrease. The experiment were carried out using angle-dispersive X-ray diffraction with synchrotron radiation and an image plate. The diffraction patterns of AgInTe2 at ambient pressure reveal two coexisting phases: the first has the chalcopyrite structure while the second has a zinc blende like structure. On pressure increase both phases transformed at 3-4 GPa to a cationdisordered structure with spacegroup Cmcm, the atomic coordinates of which v=0.75 for Ag or In and v=0.25 for Te correspond to an NaCl-like structure. On pressure increase the Cmcm phase was stable up to at least 10.25 GPa. On pressure decrease, the chalcopyrite phase started to reappear at 0.55 GPa, and the Cmcm phase disappeared completely at ambient pressure. In addition to the experimental study, we have also performed density functional theory calculations. The calculated transition pressure from the chalcopyrite phase to the Cmcm phase is 4.08 GPa, and the calculated atomic positions in the Cmcm phase are in excellent agreement with those determined experimentally.

High-pressure and low-temperature charge-density study of Pr1−xCaxCoO3by SR powder diffraction

High-pressure and low-temperature charge-density study of Pr_1−xCa_xCoO₃by SR powder diffraction