Doppler程序对Cu-C共掺杂金红石型TiO_2的理论研究

The Theory Study on Rutile TiO_2 Doped with Cu and C by Doppler Program

论文在密度泛函理论和局域密度近似(LDA)的基础上,应用Doppler程序计算了Cu掺杂、C掺杂、Cu-C共掺杂TiO_2体系的正电子湮没寿命,并从理论上给出TiO_2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 local density approximation（LDA）is used to calculate the positron annihilation lifetimes of Cu doped、C doped and Cu-C co-doped TiO2 system.Furthermore,the Doppler broadening spectra of different defects in TiO2 system are given theoretically.