高压下YB_6的电子结构与光学性质的第一性原理研究

本文从第一性原理出发,基于密度泛函理论体系下的广义梯度近似(GGA)方法,对不同压力下YB_6的电子结构及光学性质方面进行了研究.结果表明:在一定的压力范围内随着压力的增大,费米面以上的能带往高能量处移动,费米面以下的能带往低能量处移动.能量损失谱的第一个峰随着压力的增大往高能量处移动,并且峰强增大.这表明可以通过压力来调节YB_6在可见光区的吸收谷的位置及强度,在高压下YB_6将展现更好的隔热性能.

First-principles study on the electronic structure and optical properties of YB6 under high-pressure

The electronic structure and optical properties of YB6 compound under high pressure have been studied by first-principles calculation in the framework of DFT theory. The electronic structure calculation shows that the band above Fermi level moves toward high energy region and the band below Fermi level moves toward low energy region with increasing pressure. The first peak of energy loss function moves to higher photon energy with increasing pressure and the peak intensity also increases with the pressure. Thus, the position and intensity of the absorption vally in visible region of YB6 can be continuously adjustable by applying the high pressure. The YB6 compound exhibits better visible light transmittance performance with the increasing pressure in the range of 0 GPa to 30 GPa.