Journal
THIN SOLID FILMS
Volume 541, Issue -, Pages 113-116Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.tsf.2012.10.130
Keywords
DFT; SrCu2O2; X-ray scattering; Raman spectroscopy
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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. Asymmetry 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. (C) 2012 Published by Elsevier B.V.
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