Structural Phase Transitions of ZnTe under High Pressure Using Experiments and Calculations

The pressure-induced structural transitions of ZnTe are investigated at pressures up to 59.2 GPa in a diamond anvil cell by using synchrotron powder x-ray diffraction method. A phase transition from the initial zinc blende (ZB, ZnTe-I) structure to a cinnabar phase (ZnTe-II) is observed at 9.6 GPa, followed by a high pressure orthorhombic phase (ZnTe-III) with Cmcm symmetry at 12.1 GPa. The ZB, cinnabar (space group P3_121), Cmcm, P3_1 and rock salt structures of ZnTe are investigated by using density functional theory calculations. Based on the experiments and calculations, the ZnTe-II phase is determined to have a cinnabar structure rather than a P3_1 symmetry.