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

被引：9

作者：

Even, J. ^{[1
]}

Pedesseau, L. ^{[1
]}

Durand, O. ^{[1
]}

Modreanu, M. ^{[2
]}

Huyberechts, G. ^{[3
]}

Servet, B. ^{[4
]}

Chaix-Pluchery, O. ^{[5
]}

机构：

[1] Univ Europeenne Bretagne, INSA, FOTON, UMR CNRS 6082, F-35708 Rennes, France

[2] Tyndall Natl Inst, Cork, Ireland

[3] FLAMAC, B-9052 Zwijnaarde, Belgium

[4] Campus Polytech, Thales Res & Technol France, F-91767 Palaiseau, France

[5] Grenoble INP Minatec, Lab Mat & Genie Phys, F-38016 Grenoble 1, France

来源：

THIN SOLID FILMS | 2013年 / 541卷

关键词：

DFT; SrCu2O2; X-ray scattering; Raman spectroscopy; ELECTRONIC-STRUCTURE; PERTURBATION-THEORY; PSEUDOPOTENTIALS; CUALO2;

D O I：

10.1016/j.tsf.2012.10.130

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：113 / 116

页数：4

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