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Register a new userThe Spintronic Properties of Rare Earth Nitrides
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The electronic structure of the rare earth nitrides is studied systematically using the {it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare earth $f-$electrons and an itinerant description of the valence electrons. Localising different numbers of $f$-electrons on the rare earth atom corresponds to different valencies, and the total energies can be compared, providing a first-principles description of valence. CeN is found to be tetravalent while the remaining rare earth nitrides are found to be trivalent. We show that these materials have a broad range of electronic properties including forming a new class of half-metallic magnets with high magnetic moments and are strong candidates for applications in spintronic and spin-filtering devices.
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We study the temperature dependence of the optical conductivity of rare-earth nickelate films of varying composition and strain close to the antiferromagnetic ordering temperature, TN. Two prominent peaks at 0.6 and 1.3 eV, which are characteristic of the insulating phase, display a small but significant increase in intensity when the material passes from para- to antiferromagnetic. This observation indicates the presence of a positive feedback between antiferromagnetic (AF) and bond disproportionation (BD) order. By analyzing the temperature dependence near TN, and using a Landau-type free-energy expression for BD and AF order, we infer that BD order is a necessary condition for the AF phase to appear, and that the antiferromagnetism contributes to stabilization of the bond disproportionation. This model also explains why hysteresis is particularly strong when the transition into the insulating state occurs simultaneously with antiferromagnetic order.
The self-interaction-corrected local-spin-density approximation is used to describe the electronic structure of dioxides, REO$_2$, and sesquioxides, RE$_2$O$_3$, for the rare earths, RE=Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy and Ho. The valencies of the rare earth ions are determined from total energy minimization. We find Ce, Pr, Tb in their dioxides to have the tetravalent configuration, while for all the sesquioxides the trivalent groundstate configuration is found to be the most favourable. The calculated lattice constants for these valency configurations are in good agreement with experiment. Total energy considerations are exploited to show the link between oxidation and $f$-electron delocalization, and explain why, among the dioxides, only the CeO$_2$, PrO$_2$, and TbO$_2$ exist in nature. Tetravalent NdO$_2$ is predicted to exist as a metastable phase - unstable towards the formation of hexagonal Nd$_2$O$_3$.
In rare-earth cage compounds, the guest 4f ion cannot be considered as fixed at the centre of its cage. As result of the electronic degeneracy of the 4f shell, single-ion or collective mechanisms can redistribute the ion inside the cage, which can be described in terms of multipolar components. These mechanisms and their influence are here discussed and illustrated in relation with the rare-earth hexaboride series. Warning: Following our oral presentation, this manuscript should have appeared in the Proceedings of SCES 2014 (SCES 2014, International Conference on Strongly Correlated Electron Systems, held 7 - 11 July 2014 in Grenoble). An infuriated referee decided otherwise stating, in substance, that ... it could corrupt the youth ... (the very few interested in this particular the subject). The casual reader is here free to appreciate how far this corruption goes...
Magnetic exchange in Kondo lattice systems is of the Ruderman-Kittel-Kasuya-Yosida type, whose sign depends on the Fermi wave vector, $k_F$ . In the simplest setting, for small $k_F$ , the interaction is predominately ferromagnetic, whereas it turns more antiferromagnetic with growing $k_F$. It is remarkable that even though $k_F$ varies vastly among the rare-earth systems, an overwhelming majority of lanthanide magnets are in fact antiferromagnets. To address this puzzle, we investigate the effects of a p-wave form factor for the Kondo coupling pertinent to nearly all rare-earth intermetallics. We show that this leads to interference effects which for small kF are destructive, greatly reducing the size of the RKKY interaction in the cases where ferromagnetism would otherwise be strongest. By contrast, for large $k_F$, constructive interference can enhance antiferromagnetic exchange. Based on this, we propose a new route for designing ferromagnetic rare-earth magnets.
We report on the synthesis of ultrathin films of highly distorted EuNiO3 (ENO) grown by interrupted pulse laser epitaxy on YAlO3 (YAO) substrates. Through mapping the phase space of nickelate thin film epitaxy, the optimal growth temperatures were found to scale linearly with the Goldschmidt tolerance factor. Considering the gibbs energy of the expanding film, this empirical trend is discussed in terms of epitaxial stabilization and the escalation of the lattice energy due to lattice distortions and decreasing symmetry. These findings are fundamental to other complex oxide perovskites, and provide a route to the synthesis of other perovskite structures in ultrathin-film form.
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