Related papers: Quantitative comparison of LDA+DMFT and ARPES spec…
Angle-resolved photoemission spectroscopy is a powerful experimental technique for studying anisotropic many-body interactions through the electron spectral function. Existing attempts to decompose the spectral function into non-interacting…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
A notable role in understanding of microscopic electronic properties of high temperature superconductors (HTSC) belongs to angle resolved photoemission spectroscopy (ARPES). This technique supplies a direct window into reciprocal space of…
We discuss in depth the validity and limitations of a theoretical scheme to evaluate photo-electron spectra (PES) through collecting the phase oscillations at a given measuring point. Problems appear if the laser pulse is still active when…
The angle-resolved photoemission spectra of the superconductor (Ba$_{1-x}$K$_x$)Fe$_2$As$_2$ have been investigated both experimentally and theoretically. Our results explain the previously obscured origins of all salient features of the…
Indirect transitions of electrons in graphene and graphite are investigated by means of angle-resolved photoemission spectroscopy (ARPES) with several different incident photon energies and light polarizations. The theoretical calculations…
ARPES is a widely used characterization technique in condensed matter physics, providing direct access to the single-electron spectral function of crystals, including their electronic band structure and Fermi surface. Measuring the band…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…
We introduce an efficient first-principles framework for simulating angle-resolved photoemission spectroscopy (ARPES) based on the direct computation of photoelectron states as solutions of the Kohn-Sham equation with scattering boundary…
We present an angle-resolved photoemission (ARPES) study on the layered transition-metal dichalcogenide 1{\em T}-TaS$_{1.2}$Se$_{0.8}$ in the metallic commensurate charge-density-wave (CDW) phase. A model calculation of the spectral…
Stepped well-ordered semiconductor surfaces are important as nanotemplates for the fabrication of one-dimensional nanostructures which are candidates of intriguing electronic properties. Therefore a detailed understanding of the underlying…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations, we systematically studied the electronic band structure of Mn$_3$Ge in the vicinity of the Fermi level. We observe several bands…
Characterization of the electronic band structure of solid state materials is routinely performed using photoemission spectroscopy. Recent advancements in short-wavelength light sources and electron detectors give rise to multidimensional…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
Several angle resolved photoemission spectroscopy (ARPES) studies reveal a poorly nested Fermi surface of LiFeAs, far away from a spin density wave instability, and clear-cut superconducting gap anisotropies. On the other hand a very…
We have studied the O 2p valence-band structure of Nb-doped SrTiO3, in which a dilute concentration of electrons are doped into the d0 band insulator, by angle-resolved photoemission spectroscopy (ARPES) measurements. We found that ARPES…
We present a computational study of 2$p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M$_2$O$_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation…
We present a combination of local density approximation (LDA) with the dynamical cluster approximation (LDA+DCA) in the framework of the full-potential linear augmented plane-wave method, and compare our LDA+DCA results for SrVO$_3$ to LDA…
Various technical developments extended the potential of angle-resolved photoemission (ARPES) tremendously during the last twenty years. In particular improved momentum, energy and spin resolution as well as the use of photon energies from…