Hole doping effect on ferromagnetism in Mn-doped ZnO nanowires

We investigate the magnetic properties of Mn-doped ZnO nanowires (NWs) using the local spin density approximation (LSDA) and the LSDA+U approach, where U represents the on-site Coulomb interaction. In carrier-free (Zn,Mn)O NWs, the majority Mn t(a) states are fully occupied, leading to an antiferromagnetic ground state. We examine the effect of additional p-type doping on the ferromagnetism by considering surface O dangling bonds, Zn vacancies, and N impurities. For all cases, localized hole carriers are generated in the majority t(a) states and promote a ferromagnetic ordering via double exchange interactions, similar to the trend of bulk (Zn,Mn)O. The ferromagnetic coupling tends to increase with increasing of the hole carrier density. (C) 2010 Elsevier B. V. All rights reserved.