کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1666119 1518063 2013 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational properties of SrCu2O2 studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
Vibrational properties of SrCu2O2 studied via Density Functional Theory calculations and compared to Raman and infrared spectroscopy measurements
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 541, 31 August 2013, Pages 113–116
نویسندگان
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