Vibrational properties of SrCu₂O₂ studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements

The SrCu₂O₂ material is a p-type transparent conductive oxide. A theoretical study of the SrCu₂O₂ crystal is performed with a state of the art implementation of the Density Functional Theory. The simulated crystal structure is compared with available X-ray diffraction data and previous theoretical modeling. Density Functional Perturbation Theory is used to study the vibrational properties of the SrCu ₂O₂ crystal. A symmetry analysis of the optical phonon eigenvectors at the Brillouin zone center is proposed. The Raman spectra simulated using the derivatives of the dielectric susceptibility, show a good agreement with Raman scattering experimental results.