【摘要】 基于密度泛函理论(DFT)的第一原理方法,运用CASTEP计算了Ta原子位置的改变对立方相NaTaO3电子结构的影响.结果显示Ta的位置变化导致晶格畸变,使电子结构发生变化,影响能带结构、能态密度(DOS)、Mulliken布居、电子密度等.Ta原子的Z坐标分数由0.5变至0.8,即随着畸变程度提高,电子转移逐渐增强,主要是由于导带中Ta的d电子能量升高,O的p电子能量降低,Na的p部分电子能量降低,致使导带能量升高,使禁带宽度增大.更多还原

【Abstract】 Based on density functional theory,the effects of atomic position change of Ta on the electronic structures of cubic NaTaO3 were investigated by the first principle method using the CASTEP code.The results showed that the position change of Ta made the distortion of the cell,which modified the electronic distribution,and influenced the density of states,Mulliken charge population and band structure.The transition of electron increased with the change of Ta atomic location along Z axis,from 0.5 to 0.8.In the conduction band,the energy of d orbit in atom Ta increased,while the energy of p orbit in atoms O and Na decreased.It made the energy level of the conduction band shift up,and the energy of band gap increased.更多还原