Explanation of ferromagnetism origin in C-doped ZnO by first principle calculations

Abstract

Abstract By ab-initio calculations, we systematically study possible source of ferromagnetism C-doped ZnO compound. The electronic structure and magnetic properties of C-doped ZnO with / without ZnO host and C defects were investigated using the Korringa–Kohn–Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that Zn vacancy and presence of C defects (substitutional, interstitial or combination of both) induce the ferromagnetism in C-doped ZnO. From density of state (DOS) analysis, we show that p–p interaction between C atoms and/or C and O atoms is the mechanism of ferromagnetic coupling in C-doped ZnO.