Related papers: Screening in YBCO at large wave vectors

The resonant inelastic x-ray scattering (RIXS) was measured in an insulating SrCuO$_{2}$ with changing the incident photon energy ($h\nu$) near the Cu $1s$ absorption edge (K-edge). Complex structures and their dependences on the momentum…

In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…

We study the polarization-dependent electronic Raman response of untwinned YBa$_2$Cu$_3$O$_{7-\delta}$ superconductors employing a tight-binding band structure with anisotropic hopping matrix parameters and a superconducting gap with a…

We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x-ray Thomson scattering…

We report the results a comprehensive study of charge density wave (CDW) correlations in untwinned YBCO6+x single crystals with 0.4<x<0.99 using Cu-L3 edge resonant x-ray scattering (RXS). Evidence of CDW formation is found for 0.45<x<0.93,…

We analyze the resonant inelastic x-ray scattering (RIXS) spectra at the K edge of Mn in the antiferromagnetic insulating manganite LaMnO3. We make use of the Keldysh-type Green-function formalism, in which the RIXS intensity is described…

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT).…

We report on the temperature-dependent optical response of thin films of YBa2Cu3O7-{\delta} (YBCO) in the visible spectral range under cryogenic conditions. Specifically, we observe an increase in transmittance near the superconducting…

We present a comparative study of the angular dependent critical current density in YBa2Cu3O7 films deposited on IBAD MgO and on single crystal MgO and SrTiO3 substrates. We identify three angular regimes where pinning is dominated by…

We analyze resonant inelastic x-ray scattering (RIXS) at the Cu K edge in a typical orbital-ordered compound KCuF3 on the basis of a microscopic theory. Spectral shape and its dependence on polarization direction and momentum transfer of…

We consider an analytically solvable model of two interacting electrons that allows for the calculation of the exact exchange-correlation kernel of time-dependent density functional theory. This kernel, as well as the corresponding density…

The screening of a 2p core-hole in Na clusters is investigated using density functional theory applied to an extended jellium model with an all-electron atom in the center. The study is related to recent experiments at the free electron…

A quantum-mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A…

Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…

Using ab-initio density functional theory for superconductors (SCDFT), we systematically study the quaternary borocarbides $RM_2$B$_2$C. Treating the retarded (frequency-dependent) interaction $W(\omega)$ within the random-phase…

We apply the coupled dynamics of time-dependent density functional theory and Maxwell equations to the interaction of intense laser pulses with crystalline silicon. As a function of electromagnetic field intensity, we see several regions in…

We report on the Cu 1s resonant inelastic X-ray scattering (RIXS) of Cu-O one-dimensional (1D) strongly correlated insulator systems with contrasting atomic arrangements, namely edge-sharing CuGeO3 and corner-sharing Sr2CuO3. Owing to good…

We are in a golden era observing Young Stellar Objects (YSOs), protoplanetary disks, and substellar objects, crucial for understanding their formation and evolution. This Ph.D. thesis explores two binary systems. Firstly, we study an…

The existence of strongly bound excitons is one of the hallmarks of the newly discovered atomically thin semi-conductors. While it is understood that the large binding energy is mainly due to the weak dielectric screening in two dimensions…