Pressure-Induced Phase Transitions in Germanium Telluride: Raman Signatures of Anharmonicity and Oxidation

Abstract

Pressure-induced phase transitions in GeTe, a prototype phase change material, have been studied to date with diffraction which is not sensitive to anharmonicity-induced dynamical effects. GeTe is also prone to surface oxidation which may compromise surface sensitive measurements. These factors could be responsible for the lack of clarity about the phases and transitions intervening in the phase diagram of GeTe. We have used high-pressure Raman scattering and ab initio pseudopotential density functional calculations to unambiguously establish the high-pressure phase diagram and identify three phases up to 57 GPa, a low-pressure rhombohedral phase, an intermediate pressure cubic phase, and a high-pressure orthorhombic phase. We detect substantial broadening and softening of Raman modes at low pressure and identify the transition regions and possible intermediate phases.