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arxiv: 1408.1216 · v1 · pith:IOI52GTAnew · submitted 2014-08-06 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall

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

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hall
keywords halfangularatomcellmetallicmomenttotalunit
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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.

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