Raman and infrared spectra of multiferroic bismuth ferrite from first principles

被引：356

作者：

Hermet, P.

Goffinet, M.

Kreisel, J.

Ghosez, Ph.

机构：

[1] Univ Liege, B-4000 Cointe Ougree, Belgium

[2] CNRS, MINATEC, Lab Mat Genie Phys, F-38016 Grenoble, France

来源：

PHYSICAL REVIEW B | 2007年 / 75卷 / 22期

关键词：

D O I：

10.1103/PhysRevB.75.220102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The entire zone-center phonon spectrum of the R3c ferroelectric antiferromagnetic phase of bismuth ferrite is computed using a first-principles approach based on density functional theory. Two phonon modes exhibiting eigendisplacement vectors that strongly overlap with the atomic distortions taking place at the ferroelectric structural phase transition are identified and give support to a transition with displacive character. Both Raman and infrared reflectivity spectra are also computed, providing benchmark theoretical results for the assignment of experimental spectra.

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页数：4

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