半金属元素掺杂TiN的第一性原理研究

基于密度泛函数理论，采用广义梯度近似方法，对半金属元素原子X（X=B、Si、Ge、As、Sb和Te）掺杂TiN体系的平衡晶格常数和电子结构等进行第一性原理计算，并对掺杂前后的电子态分布变化和形成能进行分析计算．结果表明：掺杂体系中主要的电子贡献仍是N2p态和Ti3d态，随着半金属元素B、Si、Ge、As、Sb和Te的掺入，TiN掺杂体系的导电性能有所提高，但并未超过纯净TiN体系；同时由形成能的计算证明Si掺杂体系最容易达到稳定结构，而Te掺杂是最不稳定的体系．

First-principles study of rare-earth elements doped TiN

The lattice constants and electronic structures of pure and rare-earth elements X （X= B, Si, Ge, As, Sb, Te） doped TiN have been studied based on the density functional theory and the generalized gradient approximation method. The change of density of state and formation energy about pure TiN and doped TiN systems have been ana-lyzed and calculated respectively. The results indicate that the most electricity contributions in the doped system are still N2p and Ti3d states. Mixed with the rare-earth elements X （X= B, Si, Ge, As, Sb, Te）, the conductivity of doped TiN system is improved, but not higher than that of pure TiN. The calculations of formation energy demon-strate that Si doped TiN is the most stable system, while Te doped TiN is the most unstable system.