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标题： Electronic Structure and Optical Properties of <svg xmlns:xlink="http://www.w3.org/1999/xlink" xmlns="http://www.w3.org/2000/svg" style="vertical-align:-4.61348pt;width:110.3875px;" id="M1" height="21.225" version="1.1" viewBox="0 0 110.3875 21.225" width="110.3875">
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</svg> Alloy 本地全文： 下载 作者： Xindong You ; Renjie Zhou 期刊名称： Advances in Condensed Matter Physics 印刷版ISSN： 1687-8108 电子版ISSN： 1687-8124 出版年度： 2014 卷号： 2014 DOI： 10.1155/2014/496898 出版社： Hindawi Publishing Corporation 摘要： 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.
