Infrared reflectance spectrum of BN calculated from first principles

被引：115

作者：

Cai, Yongqing ^{[1
]}

Zhang, Litong ^{[1
]}

Zeng, Qingfeng ^{[1
]}

Cheng, Laifei ^{[1
]}

Xu, Yongdong ^{[1
]}

机构：

[1] Northwestern Polytech Univ, Natl Key Lab Thermostruct Composite Mat, Xian 710072, Shannxi, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2007年 / 141卷 / 05期

基金：

中国国家自然科学基金;

关键词：

BN; infrared reflectance spectrum; first principles;

D O I：

10.1016/j.ssc.2006.10.040

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using the linear response theory, vibrational and dielectric properties are calculated for c-BN, w-BN and h-BN. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings) are reported. All optic modes are identified and excellent agreement is found between the theory and experimental results. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that all the structures have a smaller lattice dielectric constants than those of the electronic contributions. Finally, the infrared reflectance spectrums are presented. Our theoretical results indicate that w-BN shows a similar reflectivity spectrum as c-BN. It is difficult to tell apart the wurtzite structure from the zinc blende phase by IR spectroscopy. (C) 2006 Elsevier Ltd. All rights reserved.

引用

页码：262 / 266

页数：5

共 27 条

[1] Practical methods in ab initio lattice dynamics [J].