High-pressure study of the β-to-α transition in Ga2O3

The high-pressure behavior of Ga2O3 is studied up to 40 GPa using synchrotron x-ray diffraction and Raman spectroscopy in diamond anvil cells. A phase transformation from the monoclinic beta-phase (C2/m) is observed at a pressure above 20-22 GPa. The high-pressure polymorph is identified as the alpha-phase that is isostructural with corundum (R (3) over barc symmetry) from the x-ray diffraction data. However, considerable anion disorder is indicated by the appearance of broad bands in the Raman spectra. The experimental results are complemented by ab initio theoretical calculations of the energetics of the two structures and the lattice dynamics.