Structural Phase Transitions of ZnTe under High Pressure Using Experiments and Calculations**Supported by the National Natural Science Foundation of China under Grant No 11474280, the National Basic Research Program of China under Grant No 2011CB808200, and the Chinese Academy of Sciences under Grant Nos KJCX2-SW-N20 and KJCX2-SW-N03.

Abstract

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 P3121), Cmcm, P31 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 P31 symmetry.