First-principles studies of the effect of oxygen vacancies on the electronic structure and linear optical response of multiferroic BiFeO3
First-principles studies of the effect of oxygen vacancies on the electronic structure and linear optical response of multiferroic BiFeO3
复制标题
氧空位对多铁性BiFeO3电子结构和线性光学响应影响的第一性原理研究
DOI：
10.1063/1.3272107
复制
发表时间：
2009-12-07
影响因子：
4
通讯作者：
Cai, Tian-Yi
中科院分区：
文献类型：
--
作者：
Ju, Sheng;Cai, Tian-Yi
氧空位对过渡金属氧化物的载流子迁移率和光电导性能有重要影响。在这封信中，我们使用密度泛函理论，研究的光学电压的多铁性BiFeO 3的光学响应的影响。在广义梯度近似下，加上原位库仑排斥，我们发现随着OV浓度的增加，吸收边向低能方向移动，而主吸收峰的位置不变.当考虑到OV时，介电函数的理论计算和实验测量之间的一致性大大提高。
Oxygen vacancies (OVs) have a significant influence on the carrier mobility and optical conductivity in transition metal oxides. In this letter, using density-functional theory, we investigate the effect of OVs on the optical response in multiferroic BiFeO3. Within the generalized gradient approximation plus the on-site Coulomb repulsion, we show that the absorption edge shifts to lower energy with the increase of OV concentration, while the location of the main absorption peak does not change. The agreement between theoretical calculations and experimental measurements of the dielectric function is greatly improved when OVs are considered.