Ab initio prediction of half-metallic ferromagnetism in Zn(TM)O2 (TM=Cr, Mn, Fe, Co, Ni) compounds

From the results of first principles tight-binding linear muffin-tin orbital (TB-LMTO) calculations, half-metallic ferromagnetism is proposed in Zn(TM)O2 with a chalcopyrite structure. The calculated electronic and magnetic property shows that consistent with the integer value for the total magnetic moment, half metallicity is obtained for ZnCrO2, ZnMnO2, ZnFeO2, ZnCoO2 and ZnNiO2. A careful analysis of the spin density reveals the ferromagnetic coupling between the p–d states and the cation dangling-bond p states, which is believed to be responsible for the stabilization of the ferromagnetic phase. The calculated heat of formation, bulk modulus and cohesive energy are reported.