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Register a new userBulk-like d band of SrVO3 under a self-protective cap layer
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We have performed a detailed angel-resolved photoemission spectroscopy study of in-situ prepared SrVO3 thin films. Naturally capped by a ``transparent protective layer, contributions from surface states centered at ~ -1.5 eV are dramatically reduced, enabling us to study the bulk V 3d states. We have observed a clear band dispersion not only in the coherent quasiparticle part but also in the incoherent part, which are reproduced by dynamical mean-field theory calculations and the spectral weight of the incoherent part is stronger within the Fermi surface.
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We demonstrate a new method of x-ray absorption spectroscopy (XAS) that is bulk sensitive, like traditional fluorescence yield measurements, but is not affected by self-absorption or saturation effects. This measure of XAS is achieved by scanning the incident photon energy through an absorption edge and using an energy sensitive photon detector to measure the partial fluorescence yield (PFY). The x-ray emission from any element or core-hole excitation that is not resonant with the absorption edge under investigation is selected from the PFY. It is found that the inverse of this PFY spectrum, which we term inverse partial fluorescence yield (IPFY), is linearly proportional to the x-ray absorption cross-section without any corrections due to saturation or self-absorption effects. We demonstrate this technique on the Cu L and Nd M absorption edges of the high-Tc cuprate LNSCO by measuring the O K PFY and comparing the total electron yield, total fluorescence yield and IPFY spectra.
Luminescence spectra of NiO have been investigated under vacuum ultraviolet (VUV) and soft X-ray (XUV) excitation. Photoluminescence (PL) spectra show broad emission bands centered at about 2.3 and 3.2 eV. The PL excitation (PLE) spectral evolution and lifetime measurements reveal that two mechanisms with short and long decay times, attributed to the d($e_g$)-d($e_g$) and p($pi$)-d charge transfer (CT) transitions in the range 4-6,eV, respectively, are responsible for the observed emissions, while the most intensive p($sigma$)-d CT transition at 7,eV appears to be a weak if any PL excitation mechanism. The PLE spectra recorded in the 4-7,eV range agree with the RIXS and reflectance data. Making use of the XUV excitation allows us to avoid the predominant role of the surface effects in luminescence and reveal bulk luminescence with puzzling well isolated doublet of very narrow lines with close energies near 3.3,eV characteristic for recombination transitions in self-trapped emph{d}-emph{d} CT excitons formed by coupled Jahn-Teller Ni$^+$ and Ni$^{3+}$ centers. This conclusion is supported both by a comparative analysis of the luminescence spectra for NiO and solid solutions Ni$_{x}$Zn$_{1-x}$O, and by a comprehensive cluster model assignement of different emph{p}-emph{d} and emph{d}-emph{d} CT transitions, their relaxation channels. To the best of our knowledge it is the first observation of the self-trapping for emph{d}-emph{d} CT excitons. Our paper shows the time resolved luminescence measurements provide an instructive tool for elucidation of the emph{p}-emph{d} and emph{d}-emph{d} CT excitations and their relaxation in 3d oxides.
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction correction (pseudo-SIC), the hybrid functional (combined local exchange plus Hartree-Fock exchange), and the local spin density SIC (SIC-LSD) method. Each method treats correlation among the five Mn 3d orbitals (per spin), including their hybridization with three O $2p$ orbitals in the valence bands and their changes with pressure. The focus is on comparison of the methods for rocksalt MnO (neglecting the observed transition to the NiAs structure in the 90-100 GPa range). Each method predicts a first-order volume collapse, but with variation in the predicted volume and critical pressure. Accompanying the volume collapse is a moment collapse, which for all methods is from high-spin to low-spin (5/2 to 1/2), not to nonmagnetic as the simplest scenario would have. The specific manner in which the transition occurs varies considerably among the methods: pseudo-SIC and SIC-LSD give insulator-to-metal, while LDA+U gives insulator-to-insulator and the hybrid method gives an insulator-to-semimetal transition. Projected densities of states above and below the transition are presented for each of the methods and used to analyze the character of each transition. In some cases the rhombohedral symmetry of the antiferromagnetically ordered phase clearly influences the character of the transition.
A key issue in heavy fermion research is how subtle changes in the hybridization between the 4$f$ (5$f$) and conduction electrons can result in fundamentally different ground states. CeRhIn$_5$ stands out as a particularly notable example: replacing Rh by either Co or Ir, located above or below Rh in the periodic table, antiferromagnetism gives way to superconductivity. In this photoemission study of CeRhIn$_5$, we demonstrate that the use of resonant ARPES with polarized light allows to extract detailed information on the 4$f$ crystal field states and details on the 4$f$ and conduction electron hybridization which together determine the ground state. We directly observe weakly dispersive Kondo resonances of $f$-electrons and identify two of the three Ce $4f_{5/2}^{1}$ crystal-electric-field levels and band-dependent hybridization, which signals that the hybridization occurs primarily between the Ce $4f$ states in the CeIn$_3$ layer and two more three-dimensional bands composed of the Rh $4d$ and In $5p$ orbitals in the RhIn$_2$ layer. Our results allow to connect the properties observed at elevated temperatures with the unusual low-temperature properties of this enigmatic heavy fermion compound.
Understanding the controlling principles of band gaps trends in d electron perovskites is needed both for gauging metal-insulator transitions, as well as their application in catalysis and doping. The magnitude of this band gap is rather different for different magnetic spin configurations. We find via electronic structure theory that the factors that connect gapping magnitudes to magnetism depend on the nature of the band edge orbital character (BEOC) and surprisingly scale with the number of antiferromagnetic contacts z$_i$ between neighboring transition metal ions. The dependence is weak when the BEOC are (d,d)-like (Mott insulators), whereas this dependence is rather strong in (p,d)-like (charge transfer insulators). These unexpected rules are traced to the reduced orbital interactions through the increase in the number of antiferromagnetic contacts between transition metal ions. The impact of magnetic order is not limited to the band gap magnitude and includes also the magnitude of lattice distortions connected to the electronic structure. These results highlight the importance of establishing in electronic structure theory of gap-related phenomena (doping, transport, metal-insulator transitions, conductive interfaces) the appropriate magnetic order.
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