Doppler程序对C、N掺杂金红石型TiO2的理论研究
The theory study on rutile TiO2 doped with C and N by Doppler program

本文在密度泛函理论和广义梯度近似（GGA）的基础上, 应用Doppler程序计算了C掺杂、N掺杂、C-N共掺杂TiO2体系的正电子湮没寿命, 并且从理论上给出TiO2体系不同缺陷处的符合多普勒展宽能谱.
In this paper, Doppler program based on the density functional theory and the generalized gradient theory (GGA) is used to calculate the positron annihilation lifetimes of C doped and N doped and C-N Co doped TiO2 system. Furthermore, the Doppler broadening spectra of different defects in TiO2 system are given theoretically.