Infrared and Raman spectra of disordered materials from first principles

被引：44
|
作者：
Umari, P
Pasquarello, A [1 ]
机构：
[1] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland
[2] Inst Romand Rech Numer Phys Mat IRRMA, CH-1015 Lausanne, Switzerland
来源：
DIAMOND AND RELATED MATERIALS | 2005年 / 14卷 / 08期
关键词：
infrared; Raman; vibrational properties characterization; density functional theory (DFT);
D O I：
10.1016/j.diamond.2004.12.007
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We describe a scheme for calculating the infrared and Raman spectra of large model structures from first principles. Our scheme is based on the application of a finite electric field in density functional calculations with periodic boundary conditions. Coupling tensors for infrared and Raman spectra are obtained by numerically calculating first and second derivatives of the atomic forces with respect to the electric field. The method is illustrated through a study of the vibrational properties of vitreous silica, including inelastic neutron scattering, infrared, and Raman spectroscopies. (c) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：1255 / 1261
页数：7
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