Ba(Ti_(1-x)Hf_x)O_3的电子结构及光学性能的第一性原理研究

Research of the First-principle of Electronic Structure and Optical Properties of Ba(Ti_(1-x)Hf_x)O_3

利用第一性原理赝势方法和剪刀近似操作计算了Ba(Ti1-xHfx)O3(x=0,0.125,0.5,0.75)的电子能带结构、态密度和光学性质.计算结果表明,随着Hf掺杂量的增加,Ba(Ti1-xHfx)O3结构发生扭曲的程度越来越严重,导致带隙发生变化,介电常数减小,降低了Ba(Ti1-xHfx)O3的绝缘性能,反射率有了很大程度的变化,折射率也在降低,这使Ba(Ti1-xHfx)O3在制作光学元器件时扩大了使用范围.

By the first-principles pseudo-potential method and approximate operating scissors, we calculate the electronic band structure, density of states and optical properties of Ba （Ti1-xHfx）O3 （x=0, 0.125, 0.5, 0.75）. Ba（Ti1-xHfx）O3 structure distortions are more serious with the increase of Hf doping concentration, which leads to band gap and the reflectivity varying, and the dielectric constant, insulation properties and the refractive index decreasing. As a result, the properties of doping Ba（Ti1-xHfx）O3 make it more widely in applying of the production of optical components.