SCB2的高压结构和电子性质的密度泛函计算
High-pressure structural and electronic properties of ScB2:Density functional calculations

本论文用广义梯度近似(GGA)密度泛函方法研究了具有AlB2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。另外还成功的计算了高压下ScB2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 structural under pressure ranging from 0 to 100 GPa are studied in the framework by 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 obtain pressure dependence of structural property shows that the effect of pressure is little on the structure of ScB2. 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 it is found that the density of the states near Fermi level decreases with pressure, indicating the reduction in the hybridization energy under high pressure