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

【摘要】 The pressure-induced structural transitions of Zn Te 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-I） 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 Zn Te are investigated by using density functional theory calculations.Based on the experiments and calculations,the ZnTe-E phase is determined to have a cinnabar structure rather than a P3₁ symmetry.更多还原

【Abstract】 The pressure-induced structural transitions of Zn Te 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-I） 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 Zn Te are investigated by using density functional theory calculations.Based on the experiments and calculations,the ZnTe-E phase is determined to have a cinnabar structure rather than a P3₁ symmetry.更多还原