Table of Contents Author Guidelines Submit a Manuscript
Advances in Condensed Matter Physics
Volume 2014, Article ID 496898, 7 pages
Research Article

Electronic Structure and Optical Properties of Alloy

Xindong You1,2 and Renjie Zhou1,2,3

1School of Computer Science, Hangzhou Dianzi University, Hangzhou 310037, China
2Key Laboratory of Complex Systems Modeling and Simulation, Ministry of Education, Hangzhou 310037, China
3Zhejiang Provincial Engineering Center on Data Cloud Processing and Analysis, Hangzhou 310037, China

Received 7 March 2014; Accepted 7 May 2014; Published 28 May 2014

Academic Editor: Ram N. P. Choudhary

Copyright © 2014 Xindong You and Renjie Zhou. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A first-principles study has been performed to investigate the structural and electronic properties of the system. The simulations are based upon the generalized gradient approximation (GGA) within the framework of density functional theory (DFT). Calculations are performed to different Bi concentrations. The lattice constant of increases with Bi concentration while the alloy remains in the zinc-blende structure. The band gap of clearly shrinks with the Bi concentration. The optical transition of Bi dopant in GaAs exhibits a red shift. Besides, other important optical constants, such as the dielectric function, reflectivity, refractive index, and loss function also change significantly.