کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1666119 | 1518063 | 2013 | 4 صفحه PDF | دانلود رایگان |

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.
► The symmetry properties of the optical phonons of the SrCu2O2 crystal are analyzed.
► Born charges and the dynamical matrix are calculated at the Brillouin zone center.
► Density Functional Perturbation Theory (DFPT) is used to compute Raman spectrum.
► DFPT Raman spectrum is compared with experimental results.
Journal: Thin Solid Films - Volume 541, 31 August 2013, Pages 113–116