Half metallic ferromagnetism in tri-layered perovskites Sr4T3O10(T = Co, Rh)

First-principles density functional theory (DFT) is used to investigate the electronic and magnetic properties of Sr4Rh3O10, a member of the Ruddlesden-Popper series. Based on the DFT calculations taking into account the co-operative effect of Coulomb interaction (U) and spin-orbit couplings (SOC), Sr4Rh3O10 is found to be a half metallic ferromagnet (HMF) with total magnetic moment mu(tot) = 12 mu(B) per unit cell. The material has almost 100% spin-polarization at the Fermi level despite of sizable SOC. Replacement of Rh atom by the isovalent Co atom is considered. Upon full-replacement of Co, a low-spin to intermediate spin transition happens resulting in a HMF state with the total magnetic moment three-time larger (i.e., mu(to)t = 36 mu(B) per unit cell), compared to Sr4Rh3O10. We propose Sr4Rh3O10 and Sr4Co3O10 as candidates of half metals. (C) 2015 AIP Publishing LLC.