利用基于第一性原理密度泛函理论框架下的平面波超软赝势法,研究了含氧空位立方HfO2的几何结构、电子结构和光学性质.计算结果表明,氧空位缺陷对晶格参数的影响不明显.能带结构和态密度结果表明在-0.216 eV处出现了氧空位缺陷能级.通过对比纯立方HfO2的光学吸收边,由于氧空位缺陷能级的出现,含氧空位立方HfO2的光学吸收边向低能方向移动.此外,氧空位的出现导致了静态介电常数的增加.%Structural,electronic and optical properties of cubic HfO2 containing oxygen vacancy have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT).The changes of the lattice parameters are not significant.The band structure and density of states show that there is the oxygen vacancy energy level within the forbidden band at-0.216 eV.Compared with the optical absorption edge of the perfect cubic HfO2,the optical absorption edge of cubic HfO2 containing oxygen vacancy shifts to a lower energy.It is ascribed to the oxygen vacancy energy level.Moreover,the increase of the static dielectric constant after removing an oxygen atom has been analyzed.
展开▼
