Pressure effects on crystal structure and critical temperature in non-centrosymmetric superconductor AuBe*

We investigate the superconducting properties of the non-centrosymmetric AuBe superconductor under pressure. First, we identify possible phase transformations under pressure using the Genetic Algorithm for Structure and Phase Prediction (GASP) coupled to density functional theory calculations. Our calculations reveal several possible stable phases above 50 GPa that exhibit enthalpies below that of the ambient pressure ground-state structure. Out of these predicted stable phases, the phase with the centrosymmetric Cmcm crystal structure shows the lowest enthalpy. Next, we measure the low-temperature resistivity of our sample as a function of pressure to study the effect of pressure on the superconducting properties. We also perform high-pressure X-ray diffraction to verify our predictions of phase transition under pressure.