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Register a new userGround State Properties and Optical Conductivity of the Transition Metal Oxide ${rm Sr_{2}VO_{4}}$
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Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation (LDA), the high-energy band structure is obtained, while screened Coulomb interactions are derived from the constrained LDA and the GW method. The renormalization of the kinetic energy is determined from the GW method. By these downfolding procedures, an effective Hamiltonian at low energies is derived. Applying the path integral renormalization group method to this Hamiltonian, we obtain ground state properties such as the magnetic and orbital orders. Obtained results are consistent with experiments within available data. We find that ${rm Sr_{2}VO_{4}}$ is close to the metal-insulator transition. Furthermore, because of the coexistence and competition of ferromagnetic and antiferromgnetic exchange interactions in this system, an antiferromagnetic and orbital-ordered state with a nontrivial and large unit cell structure is predicted in the ground state. The calculated optical conductivity shows characteristic shoulder structure in agreement with the experimental results. This suggests an orbital selective reduction of the Mott gap.
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The optical properties of a V4O7 single crystal have been investigated from the high temperature metallic phase down to the low temperature antiferromagnetic insulating one. The temperature dependent behavior of the optical conductivity across the metal-insulator transition (MIT) can be explained in a polaronic scenario. Charge carriers form strongly localized polarons in the insulating phase as suggested by a far-infrared charge gap abruptly opening at T_MIT = 237 K. In the metallic phase instead the presence of a Drude term is indicative of fairly delocalized charges with a moderately renormalized mass m* = 5m_e. The electronic spectral weight is almost recovered on an energy scale of 1 eV, which is much narrower compared to VO2 and V2O3 cases. Those findings suggest that electron-lattice interaction rather than electronic correlation is the driving force for V4O7 metal-insulator transition.
The search for materials with novel and unusual electronic properties is at the heart of condensed matter physics as well as the basis to develop conceptual new technologies. In this context, the correlated honeycomb transition metal oxides attract large attention for both, being a possible experimental realization of the theoretically predicted magnetic Kitaev exchange and the theoretical prospect of topological nontriviality. The Mott insulating sodium iridate is prototypical among these materials with the promising prospect to bridge the field of strongly correlated systems with topology, finally opening a path to a wide band gap material with exotic surface properties. Here, we report a profound study of the electronic properties of ultra-high-vacuum cleaved surfaces combining transport measurements with scanning tunneling techniques, showing that multiple conductive channels with differing nature are simultaneously apparent in this material. Most importantly, a V-shaped density of states and a low sheet resistance, in spite of a large defect concentration, point towards a topologically protected surface conductivity contribution. By incorporating the issue of the addressability of electronic states in the tunneling process, we develop a framework connecting previous experimental results as well as theoretical considerations.
Recent studies have dealt with the electronic and magnetic ground state properties of the tetraboride material MnB$_4$. So far, however, the ground state properties could not be established unambiguously. Therefore, here we present an experimental study on single-crystalline MnB$_4$ by means of resistivity and magnetization measurements. For this, we have developed a sample holder that allows four-point ac resistivity measurements on these very small ($sim$,100,$mu$m) samples. With our data we establish that the electronic ground state of MnB$_4$ is intrinsically that of a pseudo-gap system, in agreement with recent band structure calculations. Furthermore, we demonstrate that the material does neither show magnetic order nor a behavior arising from the vicinity to a magnetically ordered state, this way disproving previous claims.
We have measured both magnetoresistance and Hall effect in CeOs$_4$Sb$_{12}$ to clarify the large resistivity state ascribed to the Kondo insulating one and the origin of the phase transition near 0.9 K reported in the specific heat measurement. We found unusual temperature ($T$) dependence both in the electrical resistivity $rhosim T^{-1/2}$ and the Hall coefficient $R_{rm H}sim T^{rm -1}$ over the wide temperature range of about two order of magnitude below $sim30$ K, which can be explained as a combined effect of the temperature dependences of carrier density and carrier scattering by spin fluctuation. An anomaly related with the phase transition has been clearly observed in the transport properties, from which the $H-T$ phase diagram is determined up to 14 T. Taking into account the small entropy change, the phase transition is most probably the spin density wave one. Both the electrical resistivity and Hall resistivity at 0.3 K is largely suppressed about an order of magnitude by magnetic fields above $sim3$ T, suggesting a drastic change of electronic structure and a suppression of spin fluctuations under magnetic fields.
We present a systematic investigation of the role and importance of excitonic effects on the optical properties of transitions metal oxide perovskites. A representative set of fourteen compounds has been selected, including 3$d$ (SrTiO$_3$, LaScO$_3$, LaTiO$_3$, LaVO$_3$, LaCrO$_3$, LaMnO$_3$, LaFeO$_3$ and SrMnO$_3$), 4$d$ (SrZrO$_3$, SrTcO$_3$ and Ca$_2$RuO$_4$) and 5$d$ (SrHfO$_3$, KTaO$_3$ and NaOsO$_3$) perovskites, covering a band gap ranging from 0.1 eV to 6.1 eV and exhibiting different electronic, structural and magnetic properties. Optical conductivities and optical transitions including electron-hole interactions are calculated through the solution of the Bethe-Salpeter equation (BSE) with quasi-particle energies evaluated by single-shot $G_0W_0$ approximation. The exciton binding energies are computed by means of a model-BSE (mBSE), carefully benchmarked against the full BSE method, in order to obtain well-converged results in terms of k-point sampling. The predicted results are compared with available measured data, with an overall satisfactory agreement between theory and experiment.
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