ScB_2的高压结构和电子性质的密度泛函计算（英文）  

High-pressure structural and electronic properties of ScB_2:density functional calculations

作　　者：张岩文[1] 张吉东[1] 杨坤[1] 

机构地区：[1]石河子大学理学院物理系,石河子832003

出　　处：《四川大学学报（自然科学版）》2016年第3期581-586,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：石河子大学应用基础研究青年基金(2014ZRKXYQ08);国家自然科学基金(21363019);新疆生产建设兵团工业高新技术科技公关与成果转化项目(2015AB027)

摘　　要：本论文用广义梯度近似(GGA)密度泛函方法研究了具有AlB_2结构的ScB2从0GPa到100GPa高压下的结构和电子性质.在0GPa下的结果与现有实验和理论数据相符.获得的结构性质的压强依赖性显示出ScB2的结构受压强的影响很小.另外还计算了高压下ScB_2电子的态密度和部分态密度.我们发现高压强明显的改变了电子态密度分布的轮廓,并且还发现费米能级附近的态密度随着压强的升高而减小,表明高压下ScB2电子杂化轨道能量在下降.The structural and electronic properties of ScB2 with AlB2 structure under pressure ranging from 0to 100 GPa are studied in the framework of using density function theory within the generalized gradient approximation（GGA）.The results at zero pressure are in good agreement with the available experimental and other theoretical data.The obtained pressure dependence of structural property shows that the effect of pressure on the structure of ScB2 is little.The density of states（DOS）of ScB2 under high pressure is also successfully calculated.We find high pressure greatly changes the profile of the DOS,and the density of the states near Fermi level decreases with the increasing pressure,indicating the reduction in the hybridization energy under high pressure.

关 键 词：结构和电子性质 ScB2 态密度 高压 

分 类 号：O552[理学—热学与物质分子运动论]