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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"> <g transform="matrix(.022,-0,0,-.022,.062,15.6)"><path id="x1D406" d="M411 287h344v-25q-52 -6 -69 -27t-17 -73v-118q-48 -29 -123.5 -46t-153.5 -17q-154 0 -255 96q-100 96 -100 254q0 151 99 255q100 105 249 105q68 0 155 -35q26 -10 37.5 -13.5t22 2t14.5 12.5t16 31h27v-235h-25q-29 64 -48 92q-18 30 -48 57q-64 56 -138 56
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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.