Half metallic ferromagnetism in tri-layered perovskites Sr$_4$T$_{3}$O$_{10}$ (T=Co, Rh) (1408.1216v1)

Abstract: First-principles density functional theory (DFT) is used to investigate the electronic and magnetic properties of Sr$4$Rh$_3$O${10}$, 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), Sr$4$Rh$_3$O${10}$ is found to be a half metallic ferromagnet (HMF) with total angular moment $\mu_{\rm {tot}}$=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 angular moment three-time larger (i.e. $\mu_{\rm {tot}}$=36$\mu_B$ per unit cell), compared to Sr$4$Rh$_3$O${10}$. We propose Sr$4$Rh$_3$O${10}$ and Sr$4$Co$_3$O${10}$ as candidates of half metals.