Optical Properties of Heterodiamond BC3 from First-principles

摘要：

　　First principles calculation for optical properties of a tetragonal BC3 (t-BC3) are performed through the pseudopotential density functional method.The exchange correlation potential is treated by the Perdew-Burke-Eruzerhof form of generalized gradient approximation.The basic optical constants including the real and imaginary parts of the dielectric function,the optical absorption coefficient,the reflectivity and the energy loss function were calculate in detail by this method.The results indicate that the t-BC3 is an optical anisotropic crystal and its electron-deficiency characteristic can cause some features in low energy region

关键词： Optical properties First principles Dielectric function Density of states

作者: Lei Li Wenxue Li Dong Han Shewei Xin Yi Yang Wei Zhou Yafeng Lu

作者单位: Northwest Institute for Nonferrous Metal Research, WeiYang Road ＃96 Xian 710016, China The No.2 Process Department, China Petroleum Pipeline Engineering Corporation, HePing Road ＃146 Lang

会议类型: 国际会议

会议名称: the Chinese Materials Congress 2012(2012年中国材料大会(CMC2012))

会议地点: 太原

会议语种:英文

页码: 551-555

在线出版日期: 2012-07-13（万方平台首次上网日期，不代表论文的发表时间）