Experimental and theoretical investigation of Nd doped ZnO

•Experimental and theoretical investigation of Nd doped ZnO.•Oxygen vacancies play a critical role in the activation of ferromagnetism in Nd doped ZnO.•Nd positions play a critical role in the activation of ferromagnetism in Nd doped ZnO. Nd-doped ZnO (ZnO:Nd), have been synthesized by coprecipitation method, x-ray diffraction (XRD), and Magnetic Properties Measurement System (MPMS) techniques were used to characterize crystal structure and magnetic properties. Wurtzite structure of single phase is obtained according to XRD results. Magnetic measurement indicates that the sample is paramagnetic at room temperature. However, a large increase in the magnetization is observed below 50K. By density functional calculations, we have investigated the electronic structures and magnetic properties of Nd doped ZnO with and without oxygen vacancies (VO) and for different Nd positions. The results suggest that the VO and disorder effect of Nd positions play a critical role in the activation of ferromagnetism in Nd doped ZnO.