【摘要】 采用基于密度泛函理论的第一性原理平面波超软赝势方法,研究了几种不同稀土元素La、Sm、Gd、Dy、Ho、Yb、Lu对BaTiO3掺杂前后的能带结构和态密度,并且进行了分析.计算结果表明:与未进行掺杂的BaTiO3结构相比,La、Sm、Gd、Dy、Ho、Lu六种掺杂体系费米能级穿过导带区,体系均呈现一定的导电性,而Yb的掺杂体系没有表现出明显的金属性.更多还原

【Abstract】 Based on the first principles density functional theory of plane wave ultra soft pseudopotential method,studied the several different rare earth element La,Sm,Gd,Dy,Ho,Yb,Lu on the band structure and density of states of BaTiO3 doped with before,and analyzed.The results show that,compared with the structure of BaTiO3 without doping,La,Sm,Gd,Dy,Ho,Lu six doped system through the Fermi level conduction zone,system show a certain electroconductivity,and Yb doped system did not show obvious metallicity.更多还原