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By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show that NaO2 exhibits a rich variety of magnetic properties, which are controlled by relative alignment of the superoxide molecules as well as the state of partially filled antibonding molecular pi_g-orbitals. The orbital degeneracy and disorder in the high-temperature pyrite phase gives rise to weak isotropic antiferromagnetic (AFM) interactions between the molecules. The transition to the low-temperature marcasite phase lifts the degeneracy, leading to the orbital order and formation of the quasi-one-dimensional AFM spin chains. Both tendencies are consistent with the behavior of experimental magnetic susceptibility data. Furthermore, we evaluate the magnetic transition temperature and type of the long-range magnetic order in the marcasite phase. We argue that this magnetic order depends on the behavior of weak isotropic as well as anisotropic and Dzyaloshinskii-Moriya exchange interactions between the molecules. Finally, we predict the existence of a multiferroic phase, where the inversion symmetry is broken by the long-range magnetic order, giving rise to substantial ferroelectric polarization.
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Sodium ion ordering on in situ cleaved NaxCoO2 (x=0.84) surface has been studied by ultra high vacuum scanning tunneling microscopy (UHV-STM) at room temperature. Three main phases, with p(3x3), (root 7 x root 7), and (2 root 3 x 2 root 3) hexagonal unit cells and surface Na concentration of 1/3, 3/7, 1/2, respectively, were identified. One surprising finding is that Na trimers act as the basic building blocks that order in long range. The stability of Na trimers is attributed to the increased Na coordination with oxygen as indicated by ab initio calculations, and possibly at finite temperature by configuration entropy.
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, Na$_x$V$_2$(PO$_4$)$_3$, for promising Na-ion batteries with high-power density. This is the first report of a computational temperature-composition phase diagram of the NaSICON-type electrode Na$_x$V$_2$(PO$_4$)$_3$. We identify two thermodynamically stable phases at the compositions Na$_2$V$_2$(PO$_4$)$_3$ and Na$_{3.5}$V$_2$(PO$_4$)$_3$, and their structural features are described for the first time based on our computational analysis. We unveil the crystal-structure and the electronic-structure origins of the ground-state compositions associated with specific Na/vacancy arrangements, which are driven by charge orderings on the vanadium sites. These results are significant for the optimization of high-energy and power densities electrodes for sustainable Na-ion batteries
Predicting magnetism originating from 2$p$ orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hunds coupling. Calculations based on density functional theory and the local spin density approximation fail in two remarkably different ways. On the one hand the excessive delocalization of spin-polarized holes leads to half-metallic ground states and the expectation of room temperature ferromagnetism. On the other hand, in some cases a magnetic ground state may not be predicted at all. We demonstrate that a simple self-interaction correction scheme modifies both these situations via an enhanced localization of the holes responsible for the magnetism and possibly Jahn-Teller distortion. In both cases the ground state becomes insulating and the magnetic coupling between the impurities weak.
We report the observation of an extreme magnetoresistance (XMR) in HoBi with a large magnetic moment from Ho f-electrons. Neutron scattering is used to determine the magnetic wave vectors across several metamagnetic (MM) transitions on the phase diagram of HoBi. Unlike other magnetic rare-earth monopnictides, the field dependence of resistivity in HoBi is non-monotonic and reveals clear signatures of every metamagnetic transition in the low-temperature and low-field regime, at T < 2 K and H < 2.3 T. The XMR appears at H > 2.3 T after all the metamagnetic transitions are complete and the system is spin-polarized by the external magnetic field. The existence of an onset field for XMR and the intimate connection between magnetism and transport in HoBi are unprecedented among the magnetic rare-earth monopnictides. Therefore, HoBi provides a unique opportunity to understand the electrical transport in magnetic XMR semimetals.
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