Electronic structures and ferromagnetism of Cu- and mn-doped ZnO

The electronic structures of magnetic orderings of Zn1-xTMxO (TM = Cu, Mn) have been studied with the B3LYP hybrid density functional. The corrections for energy band dispersions with respect to the local density approximation (LDA) are similar to GW results, but lead to an improved energy gap. Cu and Mn are close to +2 valence in Zn1-xTMxO (TM = Cu, Mn), but Cu1+ would be realized in n-type ZnO. Cu- and Mn-doped ZnO have ferromagnetic and antiferromagnetic ground states, respectively. Magnetic couplings between transition metal ions depend sensitively on the interatomic distance.