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