Paper: In-situ high-pressure Raman scattering and ab-initio studies in Cu2Sb up to 45 GPa

The influence of pressure on the optical properties of nanostructured tetragonal Cu2Sb has been investigated jointly by experimental Raman spectroscopy (RS) and theoretical first-principles calculation based on density functional theory (DFT) varying pressure from zero (ambient condition) to 45 GPa. The DFT determined pressure dependence of the Raman active modes and the mode-Grüneisen parameters for each Raman mode are found to be in excellent agreement with those experimentally determined. Comparison of the pressure evolution of the experimental Raman data with those of DFT has allowed us to make the proper assignment of optical phonon modes. [Display omitted] •The Raman modes of the Cu2Sb were observed under high-pressures conditions.•The high-pressure in-situ data were supported by ab initio calculations.•The compressibility parameter of the Cu2Sb were obtained.•In-situ high-pressure Raman scattering and ab-initio studies in Cu2Sb up to 45 GPa.