First principles study of the vibrational properties of Li2TeO3

被引：8
|
作者：
D'Alessio, L. [1 ]
Pietrucci, F. [1 ]
Bernasconi, M. [1 ]
机构：
[1] Univ Milan, Dipartimento Sci Mat, I-20125 Milan, Italy
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2007年 / 68卷 / 03期
关键词：
oxides; ab initio calculations; infrared spectroscopy; Raman spectroscopy; phonons;
D O I：
10.1016/j.jpcs.2006.12.027
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Based on density functional perturbation theory, we have studied the vibrational properties of crystalline Li2TeO3. The calculated Raman and IR spectra are in good agreement with available experimental data and allow assigning the experimental peaks to specific phononic modes. (c) 2007 Elsevier Ltd. All rights reserved.
引用
收藏
页码：438 / 444
页数：7
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