Ba、Gd共掺杂SrTiO_3结构的能带计算

Energy Band Calculations of Ba and Gd Codoped SrTiO_3

运用第一性原理密度泛函理论研究了未掺杂、Ba掺杂和Ba、Gd共掺杂SrTiO(3STO)晶体的几何结构、能带结构、电子态密度,并且进行了分析.计算结果表明,未掺杂的STO、Ba单掺杂和Ba、Gd共掺杂STO晶体的禁带宽度分别为1.89ev、1.77ev、0.677ev,同未掺杂、Ba单掺杂STO相比,Ba、Gd共掺杂STO晶体具有更稳定的结构,更窄的带隙,并且呈现出导电性.

In this paper, we study the geometric structure, energy band, density of electronic states of the SrTiO3 （STO）, Ba-doped and Ba-Gd-codoped STO by using the first principles density functional theory, and analyze the calculation result. The results show that the band gaps of the STO, Ba-doped and Ba-Gd-codoped STO are 1.89ev, 1.77ev, and 0.677ev. Compare to the STO, Ba single doped STO and the Ba-Gd-codoped STO crystals have more stable structure, narrower band gap, and exhibit conductivity.