Related papers: X-ray absorption branching ratio in actinides: LDA…

We report on time-dependent density functional theory (TDDFT) calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths 1 nm, 1.5 nm and 2 nm. We investigate the systematics and trends…

We have investigated the electronic structure of Ba3InIr2O9 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+$U$) in the framework of the fully…

We address the question of the optimal broadband absorption of waves in an open, dissipative system. We develop a general framework for absorption induced by multiple overlapping resonances, based on quasi-normal modes and radiative and…

Phase transitions of solids and structural transformations of molecules are canonical examples of important photo-induced processes, whose underlying mechanisms largely elude our comprehension due to our inability to correlate electronic…

We study resonant inelastic x-ray scattering (RIXS) peaks corresponding to low energy particle-hole excited states of metallic FeTe and semi-metallic TiSe$_2$ for photon incident energy tuned near the $L_{3}$ absorption edge of Fe and Ti…

We present a low-cost laboratory X-ray absorption spectrometer that uses a conventional X-ray tube source and bent Johann-type crystal monochromators. The instrument is designed for XAS studies in the 4-20 keV range which covers most K…

The Absorption Measure Distribution (AMD) in the X-ray outflows of Seyfert active galactic nuclei (AGN) describes the distribution of absorbing column density as a function of ionization parameter. Up to now, AMD has been measured only for…

A method of using X-ray absorption spectroscopy (XAS) together with resolved grazing incidence geometry for depth profiling atomic, electronic, chemical or magnetic local structures in thin films is presented. The quantitative deconvolution…

The progress of miniaturisation in integrated electronics has led to atomic and nanometre-sized dopant devices in silicon. Such structures can be fabricated routinely by hydrogen resist lithography, using various dopants such as phosphorous…

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…

L-edge X-ray absorption spectra for first-row transition metal complexes are obtained from relativistic equation-of-motion singles and doubles coupled-cluster (EOM-CCSD) calculations that make use of the core-valence separation (CVS)…

We present a combined density functional theory (DFT), one-step model of photoemission, and soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the electronic structure of the quaternary borocarbide superconductor…

A full set of calculations is presented for inner-shell n = 2 to 3 photoexcitation of the 16 iron charge states: Fe I through Fe XVI. The blend of the numerous absorption lines arising from these excitations (mainly 2p - 3d) forms an…

The emergence of angle-resolved photoemission spectroscopy (ARPES) made it possible to observe electronic dispersion directly as a spectral function map. On the other hand, a spectral function map can be obtained theoretically, for example,…

In this contribution we present some results of potential energy surfaces of actinide and transfermium nuclei from multi-dimensional constrained relativistic mean field (MDC-RMF) models. Recently we developed multi-dimensional constrained…

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…

Electronic correlations in the Fe-pnictide BaFe2As2 are explored within LDA+DMFT, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only…

Actinide compounds with 5f electrons have been attracting much attention because of their interesting magnetic and electronic properties such as heavy fermion state, unconventional superconductivity, co-existence of the superconductivity…

Encoded in the transient x-ray absorption (XAS) and magnetic circular (MCD) response functions resides a wealth of information of the microscopic processes of ultrafast demagnetisation. Employing state of the art first principles dynamical…

This paper presents the X-ray absorption near edge structure (XANES) and X-ray photoelectron spectroscopic (XPS) studies of Nd doped phosphate glasses before and after gamma irradiation. The intensity and location of LIII edge white line…