The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide （TiO2） are studied using the plane-wave ultrasoft pseudopotential method based on...The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide （TiO2） are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory （DFT）. The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2, a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 50873047)
文摘The electronic structures, deformation charge density, dipole moment, and optical properties of N-La-codoped anatase titanium dioxide （TiO2） are studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory （DFT）. The optical properties of two-ion-doped TiO2 are analyzed via electronic structures, deformation charge density, and dipole moment. For the model of N-La-doped TiO2, a smaller atom fraction of N and La atoms induces better optical properties. The absorption edges of two doped TiO2 models redshift to the visible-light region.
