Electronic and Optical Properties of RB6 (R=La, Nd):A Computer Aided Design

摘要：

　　A first-principles study of LaB6 and NdB6 has been done in order to investigate their lattice constants,cell volumes,electronic structures and optical properties.Our electronic structure calculations show that the hybridizing of the Nd-p,d bands and the B-s,p states may be the main reason that NdB6 can retain its stability under ambient conditions.The DOS at EF are 0.94 and 13.70 for LaB6 and NdB6,respectively.The corresponding electronic specific heats are also obtained.Besides,the computed static reflectivities are 0.25 and 0.74 for LaB6 and NdB6,respectively.The calculated results are in good agreement with the theoretical results,although the static reflectivity of LaB6 is not consistent with the static reflectivity given in Ref.3.

关键词： First-principles Computer aided design NdB6 DOS

作者: QIN Ping 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: 239-242

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）