钒氮和钒铝共掺杂ZnO电子结构的第一性原理计算

First-Principles Calculation on Electronic Structure and Electron Density Difference of ZnO Doped with V and Co-Doped with (VN) and (AlV)

采用基于密度泛函理论的超软赝势法(USPP)并选择GGA-PW91交换关联势对V掺杂、(VN)共掺杂和(VAl)共掺杂ZnO进行了几何结构优化及最稳定结构的电子结构和差分电子密度计算.V掺杂、(VN)共掺杂和(VAl)共掺杂不同程度地影响了ZnO晶格常数,V掺杂ZnO表现铁磁性,(VN)共掺杂对体系铁磁稳定性没有改善作用,而(VAl)共掺杂由于电子载流子在双交换机制中起到了媒介作用使基体的铁磁性更稳定.

The band structure, density of states and electron density difference of optimized ZnO supercells doped with V and codoped with （VN） and （VA1） have been investigated by using density functional theory based on uhrasoft pseudo-potential plane wave method with the exchange and correlation （XC） energy of the electrons described as generalized gradient approximation （GGA） of PW91. Compared with pure ZnO, the lattice constants of V, （VN） and （VAI） doped ZnO have changed depending on the nature of doping. V doped ZnO exhibits ferromagnetism and co-doping with V and N does not favorite the stabilization of the ferromagnetic state. Whereas, co-doping with V and AI has a positive effect on ferromagnetism stabilization due to the electrons introduced by AI doping act as medium during the double exchange mechanism.