We investigate the spin state of LaCoO 3 using state-of-the-art photoemission spectroscopy and ab initio band structure calculations. The GGA+ U calculations provide a good description of the ground state for the experimentally estimated value of electron correlation strength U. In addition to the correlation effect, spinorbit interaction is observed to play a significant role in the case of intermediate spin and high spin configurations. The comparison of the calculated Co 3d and O 2p partial density of states with the experimental valence band spectra indicates that at room temperature, Co has dominant intermediate spin state configuration and that the contribution from high spin configuration may not be significant at this temperature. The line shape of the La 5p and O 2s core level spectra could be reproduced well within these ab initio calculations.

We investigate the evolution of the electronic structure in SrRu_(1-x)Ti_xO_3 as a function of x using high resolution photoemission spectroscopy, where SrRuO3 is a weakly correlated metal and SrTiO3 is a band insulator. The surface spectra exhibit a metal-insulator transition at x = 0.5 by opening up a soft gap. A hard gap appears at higher x values consistent with the transport properties. In contrast, the bulk spectra reveal a pseudogap at the Fermi level, and unusual evolution exhibiting an apparent broadening of the coherent feature and subsequent decrease in intensity of the lower Hubbard band with the increase in x. Interestingly, the first principle approaches are found to be sufficient to capture anomalous evolutions at high energy scale. Analysis of the spectral lineshape indicates strong interplay between disorder and electron correlation in the electronic properties of this system.Comment: 4 figure

We investigate the origin of charge density wave (CDW) formation in insulators by studying BaIrO3 using high-resolution (1.4 meV) photoemission spectroscopy. The spectra reveal the existence of localized density of states at the Fermi level, E(F), in the vicinity of room temperature. These localized states are found to vanish as the temperature is lowered, thereby, opening a soft gap at E(F), as a consequence of CDW transition. In addition, the energy dependence of the spectral density of states reveals the importance of magnetic interactions, rather than well-known Coulomb repulsion effect, in determining the electronic structure thereby implying a close relationship between ferromagnetism and CDW observed in this compound. Also, Ba core level spectra surprisingly exhibit an unusual behavior prior to CDW transition.

Kondo systems are usually described by the interaction of the correlation induced local moments with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic structure of a Kondo lattice compound, Ce₂CoSi₃, using high resolution photoemission spectroscopy and ab initio band structure calculations, where Co 3d electrons contribute in the conduction band. High energy resolution employed in the measurements helped to reveal the signatures of Ce 4f states derived Kondo resonance features at the Fermi level and the dominance of Co 3d contributions at higher binding energies in the conduction band. The lineshape of the experimental Co 3d band is found to be significantly different from that obtained from the band structure calculations within the local density approximations, LDA. Consideration of electron-electron Coulomb repulsion, U, among Co 3d electrons within the LDA + U method leads to a better representation of experimental results. The signature of an electron correlation induced satellite feature is also observed in the Co 2p core level spectrum. These results clearly demonstrate the importance of the electron correlation among conduction electrons in deriving the microscopic description of such Kondo systems.

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