Fundamental Electronic Properties and Elastic Properties of Lanthanum Hexaboride:A Computer Aided Design

摘要：

　　We have carried out first-principles calculations to study the lattice constants,elastic constants and some fundamental electronic properties of lanthanum hexaboride under different pressures.The calculated bulk modulus and lattice constant are in agreement with previous theoretical results.The elastic constants increase with applied pressure increasing.LaB6 can retain its stability up to 5GPa.The valence band near Fermi energy is dominated by the La-5d band hybridized with the B-2p state,with small contributions of the La-s,p states.Our results are compared with some experiments and discussed in light of previous theoretical investigations.

关键词： Density functional theory Computer aided design LaB6 DOS

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, C

会议类型: 国际会议

会议名称: 2012 International Mechanical Properties and Structural Materials Conference(IMPSMC2012)(2012机械性能与结构材料国际会议)

会议地点: 太原

会议语种:英文

页码: 461-464

在线出版日期: 2012-08-17（万方平台首次上网日期，不代表论文的发表时间）