Optical Properties of LaB6:A Computer Aided Simulation

摘要：

　　We report ab initio calculations of the structural,elastic and optical properties of the compound LaB6 as a function of pressure.The computation is based on the density functional theory in combination with the generalized gradient approximation functional.The calculated lattice constants and elastic moduli are compared with the theoretical results and a good agreement is found.LaB6 can retain its mechanical stability in the pressure range of 0-20GPa.Besides,the frequency-dependent dielectric function,absorption coefficient and loss function of LaB6 are also obtained.The calculated static dielectric function is 8.8 at 0GPa and 5GPa.The computed results should be testified by experiments.

关键词： Ab initio Information science Lanthanum hexaboride Optical property

作者: YU Ben-Hai XU Chao CHEN Dong

作者单位: College of Physics and Electronic Engineering,Xinyang Normal University,Xinyang 464000,China Science and Technology Information Department,Henan Xinyang Power Supply Company,Xinyang 464000,Chin

会议类型: 国际会议

会议名称: 2012 International Meeting on Opto-Electronics Engineering and Materials Research(OEMR2012)(2012光电工程与材料国际会议)

会议地点: 沈阳

会议语种:英文

页码: 292-295

在线出版日期: 2012-07-27（万方平台首次上网日期，不代表论文的发表时间）