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Communication Dans Un Congrès Année : 2013

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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Dates et versions

hal-00805323 , version 1 (28-03-2013)

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Jacky Even, Laurent Pedesseau, Olivier Durand, M. Modreanu, G. Huyberechts, et al.. Vibrational properties of SrCu2O2 studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements. European Materials Research Society Spring Meeting 2012 (E-MRS Spring 2012), May 2012, Strasbourg, France. pp.113-116, ⟨10.1016/j.tsf.2012.10.130⟩. ⟨hal-00805323⟩
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