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Register a new userStrong correlation effects of the Re 5$d$ electrons on the metal-insulator transition in Ca$_2$FeReO$_6$
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We have investigated the electronic structure of polycrystalline Ca$_2$FeReO$_6$ using photoemission spectroscopy and band-structure calculations within the local-density approximation+$U$ (LDA+$U$) scheme. In valence-band photoemission spectra, a double-peak structure which is characteristic of the metallic double perovskite series has been observed near the Fermi level ($E_{rm F}$), although it is less distinct compared to the Sr$_2$FeMoO$_6$ case. The leading near-$E_{rm F}$ structure has a very weak spectral weight at $E_{rm F}$ above the metal-insulator transition (MIT) temperature $T_{rm MI}$ of $sim$140 K, and it loses the $E_{rm F}$ weight below $T_{rm MI}$, forming a small energy gap. To reproduce this small energy gap in the calculation, we require a very large effective $U$ ($U_{rm eff}$) for Re (4 eV) in addition to a relatively large $U_{rm eff}$ for Fe (4 eV). Although the most of the experimental features can be interpreted with the help of the band theory, the overall agreement between the theory and the experiment was not satisfactory. We demonstrate that the effective transfer integral between Fe and Re is actually smaller than that between Fe and Mo in Ca$_2$FeMoO$_6$, which can explain both MIT and very high ferrimagnetic transition temperature.
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The Fe electronic structure and magnetism in (i) monoclinic Ca$_2$FeReO$_6$ with a metal-insulator transition at $T_{MI} sim 140$ K and (ii) quasi-cubic half-metallic Ba$_2$FeReO$_6$ ceramic double perovskites are probed by soft x-ray absorption spectroscopy (XAS) and magnetic circular dichroism (XMCD). These materials show distinct Fe $L_{2,3}$ XAS and XMCD spectra, which are primarily associated with their different average Fe oxidation states (close to Fe$^{3+}$ for Ca$_2$FeReO$_6$ and intermediate between Fe$^{2+}$ and Fe$^{3+}$ for Ba$_2$FeReO$_6$) despite being related by an isoelectronic (Ca$^{2+}$/Ba$^{2+}$) substitution. For Ca$_2$FeReO$_6$, the powder-averaged Fe spin moment along the field direction ($B = 5$ T), as probed by the XMCD experiment, is strongly reduced in comparison with the spontaneous Fe moment previously obtained by neutron diffraction, consistent with a scenario where the magnetic moments are constrained to remain within an easy plane. For $B=1$ T, the unsaturated XMCD signal is reduced below $T_{MI}$ consistent with a magnetic transition to an easy-axis state that further reduces the powder-averaged magnetization in the field direction. For Ba$_2$FeReO$_6$, the field-aligned Fe spins are larger than for Ca$_2$FeReO$_6$ ($B=5$ T) and the temperature dependence of the Fe magnetic moment is consistent with the magnetic ordering transition at $T_C^{Ba} = 305$ K. Our results illustrate the dramatic influence of the specific spin-orbital configuration of Re $5d$ electrons on the Fe $3d$ local magnetism of these Fe/Re double perovskites.
We have carried out inelastic neutron scattering experiments to study magnetic excitations in ordered double perovskite Ca$_2$FeReO$_6$. We found a well-defined magnon mode with a bandwidth of $sim$50meV below the ferri-magnetic ordering temperature ($T_csim$520K), similar to previously studied Ba$_2$FeReO$_6$. The spin excitation is gapless for most temperatures within the magnetically ordered phase. However, a spin gap of $sim$10meV opens up below $sim$150K, which is well below the magnetic ordering temperature but coincides with a previously reported metal-insulator transition and onset of structural distortion. The observed temperature dependence of spin gap provides strong evidence for ordering of Re orbitals at $sim$150~K, in accordance with earlier proposal put forward by Oikawa $it{et.,al}$ based on neutron diffraction [J. Phys. Soc. Jpn., $bf{72}$, 1411 (2003)] as well as recent theoretical work by Lee and Marianetti [Phys. Rev. B, $bf{97}$, 045102 (2018)]. The presence of separate orbital and magnetic ordering in Ca$_2$FeReO$_6$ suggests weak coupling between spin and orbital degrees of freedom and hints towards a sub-dominant role played by spin orbit coupling in describing its magnetism. In addition, we observed only one well-defined magnon band near magnetic zone boundary, which is incompatible with simple ferrimagnetic spin waves arising from Fe and Re local moments, but suggests a strong damping of Re magnon mode.
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another light to the composition of the deep lower mantle (DLM) and thus understanding of the physical properties of FeO2 will be critical to model DLM. Here, we report the electronic structure and structural properties of FeO2 by using density functional theory (DFT) and dynamic mean field theory (DMFT). The crystal structure of FeO2 is composed of Fe2+ and O2 2- dimers, where the Fe ions are surround by the octahedral O atoms. We found that the bond length of O2 dimer, which is very sensitive to the change of the Coulomb interaction U of Fe 3d orbital, plays an important role in determining the electronic structures. The band structures of DFT+DMFT show that the metal-insulator transition is driven by the change of U and pressure. We suggest that the correlation effect should be considered to correctly describe the physical properties of FeO2 compound.
Aging effects in the relaxations of conductivity of a two-dimensional electron system in Si have been studied as a function of carrier density. They reveal an abrupt change in the nature of the glassy phase at the metal-insulator transition (MIT): (a) while full aging is observed in the insulating regime, there are significant departures from full aging on the metallic side of the MIT, before the glassy phase disappears completely at a higher density $n_g$; (b) the amplitude of the relaxations peaks just below the MIT, and it is strongly suppressed in the insulating phase. Other aspects of aging, including large non-Gaussian noise and similarities to spin glasses, also have been discussed.
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the previous studies based on the orbital polarization corrections we obtain an improved description of the orbital moments for wide range of studied systems as bulk Fe, Co and Ni, Fe-Co disordered alloys and 3$d$ impurities in Au. The proposed scheme can give simultaneously a correct dynamical description of the spectral function as well as static magnetic properties of correlated disordered metals.
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