First-principles study and electronic structures of Mn-doped ultrathin ZnO nanofilms

The first-principles density functional calculation is used to investigate the electronic structures and magnetic properties of Mn-doped and N-co-doped ZnO nanofilms.The band structure calculation shows that the band gaps of ZnO films with 2,4,and 6 layers are larger than the band gap of the bulk with wurtzite structure and decrease with the increase of film thickness.However,the four-layer ZnO nanofilms exhibit ferromagnetic phases for Mn concentrations less than 24% and 12% for Mn-doping performed in the whole layers and two layers of the film respectively,while they exhibit spin glass phases for higher Mn concentrations.It is also found,on the one hand,that the spin glass phase turns into the ferromagnetic one,with the substitution of nitrogen atoms for oxygen atoms,for nitrogen concentrations higher than 16% and 5% for Mn-doping performed in the whole layers and two layers of the film respectively.On the other hand,the spin-glass state is more stable for ZnO bulk containing 5% of Mn impurities,while the ferromagnetic phase is stable by introducing the p-type carriers into the bulk system.Moreover,it is shown that using the effective field theory for ferromagnetic system,the Curie temperature is close to the room temperature for the undamped Ruderman-Kittel-Kasuya-Yoshida（RKKY） interaction.

Magnetic properties of Mn-doped GaN with defects:ab-initio calculations

According to first-principles density functional calculations, we have investigated the magnetic properties of Mn- doped GaN with defects, Ga1-x-yVGxMny N1-z-tVNzOt with Mn substituted at Ga sites, nitrogen vacancies VN, gallium vacancies VG and oxygen substituted at nitrogen sites. The magnetic interaction in Mn-doped GaN favours the ferromagnetic coupling via the double exchange mechanism. The ground state is found to be well described by a model based on a Mn3＋-d5 in a high spin state coupled via a double exchange to a partially delocalized hole accommodated in the 2p states of neighbouring nitrogen ions. The effect of defects on ferromagnetic coupling is investigated. It is found that in the presence of donor defects, such as oxygen substituted at nitrogen sites, nitrogen vacancy antiferromagnetic interactions appear, while in the case of Ga vacancies, the interactions remain ferromagnetic; in the case of acceptor defects like Mg and Zn codoping, ferromagnetism is stabilized. The formation energies of these defects are computed. Furthermore, the half-metallic behaviours appear in some studied compounds.