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Register a new userVan Vleck excitons in Ca$_{2}$RuO$_{4}$
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A framework is presented for modeling and understanding magnetic excitations in localized, intermediate coupling magnets where the interplay between spin-orbit coupling, magnetic exchange, and crystal field effects are known to create a complex landscape of unconventional magnetic behaviors and ground states. A spin-orbit exciton approach for modeling these excitations is developed based upon a Hamiltonian which explicitly incorporates single-ion crystalline electric field and spin exchange terms. This framework is then leveraged to understand a canonical Van Vleck $jrm{_{eff}}=0$ singlet ground state whose excitations are coupled spin and crystalline electric field levels. Specifically, the anomalous Higgs mode [Jain et al. Nat. Phys. 13, 633 (2017)], spin-waves [S. Kunkem{o}ller et al. Phys. Rev. Lett. 115, 247201 (2015)], and orbital excitations [L. Das et al. Phys. Rev. X 8, 011048 (2018)] in the multiorbital Mott insulator Ca$_2$RuO$_4$ are captured and good agreement is found with previous neutron and inelastic x-ray spectroscopic measurements. Furthermore, our results illustrate how a crystalline electric field-induced singlet ground state can support coherent longitudinal, or amplitude excitations, and transverse wavelike dynamics. We use this description to discuss mechanisms for accessing a nearby critical point.
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The reliable {it ab-initio} description of strongly correlated materials is a long-sought capability in condensed matter physics. The $GW$+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and screening, and does not require user-provided parameters. In order to test the reliability of this approach we apply it to the experimentally well characterized perovskite compound Ca$_2$RuO$_4$, in which a temperature-dependent structural deformation drives a paramagnetic metal-insulator transition. Our results demonstrate that the nonlocal polarization and self-energy components introduced by $GW$ are essential for setting the correct balance between interactions and bandwidths, and that the $GW$+EDMFT scheme produces remarkably accurate predictions of the electronic properties of this strongly correlated material.
We show that the pressure-temperature phase diagram of the Mott insulator Ca$_{2}$RuO$_{4}$ features a metal-insulator transition at 0.5GPa: at 300K from paramagnetic insulator to paramagnetic quasi-two-dimensional metal; at $T leq$ 12K from antiferromagnetic insulator to ferromagnetic, highly anisotropic, three-dimensional metal. % We compare the metallic state to that of the structurally related p-wave superconductor Sr$_{2}$RuO$_{4}$, and discuss the importance of structural distortions, which are expected to couple strongly to pressure.
We present nonlinear conduction phenomena in the Mott insulator Ca2RuO4 investigated with a proper evaluation of self-heating effects. By utilizing a non-contact infrared thermometer, the sample temperature was accurately determined even in the presence of large Joule heating. We find that the resistivity continuously decreases with currents under an isothermal environment. The nonlinearity and the resulting negative differential resistance occurs at relatively low current range, incompatible with conventional mechanisms such as hot electron or impact ionization. We propose a possible current-induced gap suppression scenario, which is also discussed in non-equilibrium superconducting state or charge-ordered insulator.
Insulator-to-metal transition in Ca$_{2}$RuO$_{4}$ has drawn keen attention because of its sensitivity to various stimulation and its potential controllability. Here, we report a direct observation of Fermi surface, which emerges upon introducing excess oxygen into an insulating Ca$_{2}$RuO$_{4}$, by using angle-resolved photoemission spectroscopy. Comparison between energy distribution curves shows that the Mott insulating gap is closed by eV-scale spectral-weight transfer with excess oxygen. Momentum-space mapping exhibits two square-shaped sheets of the Fermi surface. One is a hole-like $alpha$ sheet around the corner of a tetragonal Brillouin zone, and the other is an electron-like $beta$ sheet around the $Gamma$ point. The electron occupancies of the $alpha$ and $beta$ bands are determined to be $n_{alpha}=1.6$ and $n_{beta}=0.6$, respectively. Our result indicates that the insulator-to-metal transition occurs selectively in $d_{xz}$ and $d_{yz}$ bands and not yet in $d_{xy}$ band. This orbital selectivity is most likely explained in terms of the energy level of $d_{xy}$, which is deeper for Ca$_{2}$RuO$_{4+delta}$ than for Ca$_{1.8}$Sr$_{0.2}$RuO$_{4}$. Consequently, we found substantial differences from the Fermi surface of other ruthenates, shedding light on a unique role of excess oxygen among the metallization methods of Ca$_{2}$RuO$_{4}$.
We use Ru $L_3$-edge (2838.5 eV) resonant inelastic x-ray scattering (RIXS) to quantify the electronic structure of Ca$_2$RuO$_4$, a layered $4d$-electron compound that exhibits a correlation-driven metal-insulator transition and unconventional antiferromagnetism. We observe a series of Ru intra-ionic transitions whose energies and intensities are well described by model calculations. In particular, we find a $rm{J}=0rightarrow 2$ spin-orbit excitation at 320 meV, as well as Hunds-rule driven $rm{S}=1rightarrow 0$ spin-state transitions at 750 and 1000 meV. The energy of these three features uniquely determines the spin-orbit coupling, tetragonal crystal-field energy, and Hunds rule interaction. The parameters inferred from the RIXS spectra are in excellent agreement with the picture of excitonic magnetism that has been devised to explain the collective modes of the antiferromagnetic state. $L_3$-edge RIXS of Ru compounds and other $4d$-electron materials thus enables direct measurements of interactions parameters that are essential for realistic model calculations.
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