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Register a new userCombined multiplet and cumulant Greens function treatment of correlation effects in x-ray photoelectron spectroscopy
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The treatment of electronic correlations in open-shell systems is among the most challenging problems of condensed matter theory. Current approximations are only partly successful. Ligand field multiplet theory (LFMT) has been widely successful in describing intra-atomic correlation effects in x-ray spectra, but typically ignores itinerant states. The cumulant expansion for the one electron Greens function successfully describes shake-up effects but ignores atomic multiplets. More complete methods are computationally problematic. Here we show that separating the dynamic Coulomb interactions into local and longer-range parts yields an efficient, nearly ab initio multiplet + cumulant approach that accounts for both local atomic multiplet-splittings and charge-transfer shake-up satellites. An application to {alpha}-Fe 2 O 3 (hematite) yields very good agreement with XPS experiment, including the broad 9 eV satellites and distributed background features missing from previous approaches.
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Magnetite (Fe3O4) thin films on GaAs have been studied with HArd X-ray PhotoElectron Spectroscopy (HAXPES) and low-energy electron diffraction. Films prepared under different growth conditions are compared with respect to stoichiometry, oxidation, and chemical nature. Employing the considerably enhanced probing depth of HAXPES as compared to conventional x-ray photoelectron spectroscopy (XPS) allows us to investigate the chemical state of the film-substrate interfaces. The degree of oxidation and intermixing at the interface are dependent on the applied growth conditions; in particular, we found that metallic Fe, As2O3, and Ga2O3 exist at the interface. These interface phases might be detrimental for spin injection from magnetite into GaAs.
In the present report, we investigate various properties of the Nb2PdS5 superconductor. Scanning electron microscopy displayed slabs like laminar growth of Nb2PdS5while X-ray photoelectron spectroscopy exhibited the hybridization of Sulphur (2p) with both Palladium (3d)and Niobium (3d). High field (140kOe) magneto-transport measurements revealed that superconductivity (Tc onset =7K and Tc R = 0 = 6.2K) of the studied Nb2PdS5material is quite robust against magnetic field with the upper critical field (Hc2) outside the Pauli paramagnetic limit. Thermally activated flux flow (TAFF) of the compound showed that resistivity curves follow Arrhenius behaviour. The activation energy for Nb2PdS5 is found to decrease from 15.15meV at 10kOe to 2.35meV at 140kOe. Seemingly, the single vortex pinning is dominant in low field regions, while collective pinning is dominant in high field region. The temperature dependence of AC susceptibility confirmed the Tc at 6K, further varying amplitude and frequency showed well coupled granular nature of superconductivity. The lower critical field (Hc1) is extracted from DC magnetisation measurements at various T below Tc. It is found that Hc1(T) of Nb2PdS5 material seemingly follows the multiband nature of superconductivity.
The electronic structure of the magnetic semiconductor Ga$_{1-x}$Cr$_{x}$N and the effect of Si doping on it have been investigated by photoemission and soft x-ray absorption spectroscopy. We have confirmed that Cr in GaN is predominantly trivalent substituting for Ga, and that Cr 3$d$ states appear within the band gap of GaN just above the N 2$p$-derived valence-band maximum. As a result of Si doping, downward shifts of the core levels (except for Cr 2$p$) and the formation of new states near the Fermi level were observed, which we attribute to the upward chemical potential shift and the formation of a small amount of Cr$^{2+}$ species caused by the electron doping. Possibility of Cr-rich cluster growth by Si doping are discussed based on the spectroscopic and magnetization data.
Depending on their chemical composition, Yb compounds often exhibit different valence states. Here we investigate the valence state of YbFe$_4$Al$_8$ using X-ray photoelectron spectroscopy (XPS) and first-principles calculaions. The XPS valence band of YbFe$_4$Al$_8$ consists of two contributions coming from divalent (Yb$^{2+}$) and trivalent (Yb$^{3+}$) configurations. The determined value of the valence at room temperature is 2.81. Divalent and trivalent contributions are also observed for core-level Yb 4$d$ XPS spectra. We study several collinear antiferromagnetic models of YbFe$_4$Al$_8$ from the first-principles and for comparison we also consider LuFe$_4$Al$_8$ with a fully filled 4$f$ shell. We predict that only Fe sublattices of YbFe$_4$Al$_8$ carry significant magnetic moments and that the most stable magnetic configuration is AFM-C with antiparallel columns of magnetic moments. We also present a Mullliken electronic population analysis describing charge transfer both within and between atoms. In addition, we also study the effect of intra-atomic Coulomb U repulsion term applied for 4$f$ orbitals on Yb valence and Fe magnetic moments.
The bulk polycrystalline sample FeSe1/2Te1/2 is synthesized by solid state reaction route in an evacuated sealed quartz tube at 750 oC. The presence of superconductivity is confirmed through magnetization/thermoelectric/resistivity studies. It is found that the superconducting transition temperature (Tc) is around 12 K. Heat capacity (Cp) of superconducting FeSe1-xTex exhibited a hump near Tc, instead of well defined Lambda transition. X-ray Photo electron spectroscopy (XPS) studies revealed well defined positions for divalent Fe, Se and Te but with sufficient hybridization of Fe (2p) and Se/Te (3d) core levels. In particular divalent Fe is shifted to higher BE (binding energy) and Se and Te to lower. The situation is similar to that as observed earlier for famous Cu based HTSc (High Tc superconductors), where Cu (3d) orbital hybridizes with O (2p). We also found the satellite peak of Fe at 712.00 eV, which is attributed to charge carrier localization induced by Fe at 2c site.
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