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Register a new userMetal-Insulator Transition and the Role of Electron Correlation in FeO2
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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.
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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.
Metallic oxide SrVO3 represents a prototype system for the study of the mechanism behind thickness-induced metal-to-insulator transition (MIT) or crossover in thin films due to its simple cubic symmetry with one electron in the 3d state in the bulk. Here we report a deviation of chemical composition and distortion of lattice structure existing in the initial 3 unit cells of SrVO3 films grown on SrTiO3 (001) from its bulk form, which shows a direct correlation to the thickness-dependent MIT. In-situ photoemission and scanning tunneling spectroscopy indicate a MIT at the critical thickness of ~3 unit cell (u.c.), which coincides with the formation of a (root2Xroot2)R45 surface reconstruction. However, atomically resolved scanning transmission electron microscopy and electron energy loss spectroscopy show depletion of Sr, change of V valence, thus implying the existence of a significant amount of oxygen vacancies in the 3 u.c. of SrVO3 near the interface. Transport and magneto-transport measurements further reveal that disorder, rather than electron correlations, is likely to be the main cause for the MIT in the SrVO3 ultrathin films.
Bulk NdNiO3 exhibits a metal-to-insulator transition (MIT) as the temperature is lowered that is also seen in tensile strained films. In contrast, films that are under a large compressive strain typically remain metallic at all temperatures. To clarify the microscopic origins of this behavior, we use position averaged convergent beam electron diffraction in scanning transmission electron microscopy to characterize strained NdNiO3 films both above and below the MIT temperature. We show that a symmetry lowering structural change takes place in case of the tensile strained film, which undergoes an MIT, but is absent in the compressively strained film. Using space group symmetry arguments, we show that these results support the bond length disproportionation model of the MIT in the rare-earth nickelates. Furthermore, the results provide insights into the non-Fermi liquid phase that is observed in films for which the MIT is absent.
We use polarization- and temperature-dependent x-ray absorption spectroscopy, in combination with photoelectron microscopy, x-ray diffraction and electronic transport measurements, to study the driving force behind the insulator-metal transition in VO2. We show that both the collapse of the insulating gap and the concomitant change in crystal symmetry in homogeneously strained single-crystalline VO2 films are preceded by the purely-electronic softening of Coulomb correlations within V-V singlet dimers. This process starts 7 K (+/- 0.3 K) below the transition temperature, as conventionally defined by electronic transport and x-ray diffraction measurements, and sets the energy scale for driving the near-room-temperature insulator-metal transition in this technologically-promising material.
A high-resolution investigation of the electron spectra close to the metal-to-insulator transition in dynamic mean-field theory is presented. An all-numerical, consistent confirmation of a smooth transition at zero temperature is provided. In particular, the separation of energy scales is verified. Unexpectedly, sharp peaks at the inner Hubbard band edges occur in the metallic regime. They are signatures of the important interaction between single-particle excitations and collective modes.
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