Electronic structure and optical properties of α-Fe-Al alloy from ab initio calculations

被引：7

作者：

Adebambo, P. O. ^{[2
]}

Bamgbose, K. M. ^{[2
]}

Olowofela, J. A. ^{[2
]}

Oguntuase, J. A. ^{[3
]}

Adebayo, G. A. ^{[1
,2
]}

机构：

[1] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy

[2] Univ Agr, Dept Phys, Abeokuta, Nigeria

[3] Univ Agr, Dept Math, Abeokuta, Nigeria

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 21期

关键词：

Binary alloys; Electronic structure; Optical properties; LDA; Ab initio; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MAGNETIC-PROPERTIES; TRANSITION; METALS;

D O I：

10.1016/j.physb.2010.08.043

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 [凝聚态物理];

摘要：

First principle calculations have been performed to obtain detailed electronic structure, optical functions and optical properties of BCC alpha-Fe-Al alloy. Frequency dependent dielectric matrix was employed in the determination of imaginary part of the dielectric function from which the real part has been obtained through the use of Kramers-Kronig (KK) relations. The calculated optical constants of alpha-Fe-Al alloy show an indirect band gap at 0.41 eV, while critical points are observed at 2.25, 2.94 and 5.93 eV. Other optical properties like optical conductivity, absorption coefficient and reflectivity were also determined. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：4578 / 4581

页数：4

共 21 条

[1]

Optical and loss spectra of SiC polytypes from ab initio calculations [J].