Related papers: Hybridization effect on the X-ray absorption spect…

The theoretical calculation of the interaction of electromagnetic radiation with matter remains a challenging problem for contemporary $ab$ $initio$ electronic structure methods, in particular for x-ray spectroscopies. This is not only due…

The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…

Ordered states in itinerant magnets may be related to magnetic moments displaying some weak local moment characteristics, as in intermetallic compounds hosting transition metal coordination complexes. In this paper, we report on the Fe…

X-ray absorption spectroscopy (XAS) has gained popularity in recent years as it probes matter with high spatial and elemental sensitivity. However, the theoretical modelling of XAS is a challenging task since XAS spectra feature a fine…

We investigate the electronic structure of the epitaxial VO$_2$ films in the rutile phase using the density functional theory combined with the slave spin method (DFT+SS). In DFT-SS, the multiorbital Hubbard interactions are added to a…

X-ray absorption spectroscopy (XAS) is widely employed for structure characterization of graphitic carbon nitride (g-C$_3$N$_4$) and its composites. Nevertheless, even for pure g-C$_3$N$_4$, discrepancies in energy and profile exist across…

Increasing experimental and theoretical evidence points towards a dual nature of the 5$f$ electrons in actinide-based strongly correlated metallic compounds, with some 5$f$ electrons being localized and others delocalized. In a recent paper…

This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…

The ground-state orbital occupancy of the Ru$^{4+}$ ion in Ca$_{2-x}$La$_x$RuO$_4$ [x=0, 0.05(1), 0.07(1) and 0.12(1)] was investigated by performing X-ray absorption spectroscopy (XAS) in the vicinity of the O K edge as a function of angle…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

We study the linear optical absorption of bulk semiconductors in the presence of a homogeneous constant (dc) electric field with an approach suitable for including excitonic effects while working with many-band models. The absorption…

BAs is III-V semiconductor with ultra-high thermal conductivity, but many of its electronic properties are unknown. This work applies predictive atomistic calculations to investigate the properties of BAs heterostructures, such as strain…

The Am $5d$-$5f$ resonant inelastic x-ray scattering (RIXS) data of americium sesquioxide were measured at incident photon energies throughout the Am $O_{4,5}$ edges. The experiment was supported by calculations using several model…

X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…

We combine x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) data with first principles density functional theory (DFT) calculations and a multiorbital many body…

Here we present linear and circular polarized soft x-ray absorption spectroscopy (XAS) data at the Ce $M_{4,5}$ edges of the electron (Ir) and hole-doped (Re) Kondo semiconductor CeOs$_2$Al$_{10}$. Both substitutions have a strong impact on…

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…

The recent discovery of spin-triplet superconductivity emerging from a non-magnetic parent state in UTe$_2$ has stimulated great interest in the underlying mechanism of Cooper pairing. Experimental characterization of short-range electronic…

In heavy-fermion compounds, f electrons show both itinerant and localized behaviour depending on the external conditions, and the hybridization between localized f electrons and itinerant conduction bands gives rise to their exotic…

We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…