Related papers: Measuring the intrinsic charge transfer gap using …
The utility of resonant scattering spectroscopies for identifying electronic symmetries and density distributions changes dramatically as a function of photon energy. In the hard X-ray regime, strong core hole monopole potentials tend to…
Time-dependent and constituent-specific spectral changes in soft near edge X-ray spectroscopy (XAS) of an [Fe/MgO]$_8$ metal/insulator heterostructure upon laser excitation are analyzed at the O K-edge with picosecond time resolution. The…
Determining the nature of band gaps in transition-metal compounds remains challenging. We present a first-principles study on electronic and optical properties of CoO using hybrid functional pseudopotentials. We show that optical absorption…
We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
We investigate the absorption structure of the oxygen in the interstellar medium by analyzing {\it XMM}-Newton observations of the low mass X-ray binary Sco X-1. We use simple models based on the O {\sc i} atomic cross section from…
We analytically compute the low-temperature charge correlators in near-extremal black holes with a planar horizon and an infrared $\mathrm{AdS}_2\times \Bbb{R}^2$ extremal geometry, finding excellent agreement with numerical calculations.…
Absolute {\it K}-shell photoionization cross sections for atomic nitrogen have been obtained from both experiment and state-of-the-art theoretical techniques. Due to the difficulty of creating a target of neutral atomic nitrogen, no…
Organic chromophores with heteroatoms possess an important excited state relaxation channel from an optically allowed {\pi}{\pi}* to a dark n{\pi}*state. We exploit the element and site specificity of soft x-ray absorption spectroscopy to…
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular…
Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
We demonstrate that a dynamical modification of the Hubbard U in the model charge-transfer insulator NiO can be observed with state-of-the-art time-resolved absorption spectroscopy. Using a self-consistent time-dependent density functional…
Quantitative description of charge transport across tunneling and break-junction devices with novel superconductors encounters some problems not present, or not as severe for traditional superconducting materials. In this work, we explain…
The electronic excitation occurring on adsorbates at ultrafast time scales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report the ultrafast temporal evolution of X-ray absorption…
Beyond-diffraction-limit optical absorption spectroscopy provides profound information on the graded band structures of composition-spread and stacked two-dimensional materials, in which direct/indirect bandgap, interlayer coupling,…
The electronic structure change of NiS$_{2-x}$Se$_x$ as a function of Se concentration $x$ has been studied by Ni $L$-edge X-ray absorption spectroscopy (XAS). The XAS spectra show distinct features in Ni $L_3$ edge, indicating whether the…
We study the singularities in X-ray absorption spectra of one-dimensional Hubbard and $t$--$J$ models. We use Boundary Conformal Field Theory and the Bethe Ansatz solutions of these models with both periodic and open boundary conditions to…
The electron pairing mechanism by the interfacial charge-induced adsorption mode of high-temperature superconductors is revealed. For the YBCO superconductors, the coupling of electrons and valence-flexible state of oxygen ions forms a…
We investigated the recently found superconductor LaO_{1-x}F_xFeAs by X-ray absorption spectroscopy (XAS). From a comparison of the O K-edge with LDA calculations we find good agreement and are able to explain the structure and changes of…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…