相关论文: First-principles calculation of x-ray dichroic spe…
Angular- or $k$-resolved photoelectron spectroscopy in the soft X-ray range gives access to the bulk electronic structure of materials. Here this technique is extended to the spin degree of freedom. A non-magnetic material (tungsten) was…
Since double resonance Raman (DRR) spectra are laser-energy dependent, the first-principles calculations of DRR for two-dimensional materials are challenging. Here, the DRR spectrum of monolayer MoTe$_2$ is calculated by home-made program,…
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…
It is proven that the sum rules for X-ray magnetic dichroism (XMCD) spectra that are used to separate spin and orbital contributions to the magnetic moment are formally correct for an arbitrary strength of electron-electron interactions.…
Chiral crystals show promise for spintronic technologies on account of their high spin selectivity, which has led to significant recent interest in quantitative characterization and first-principles prediction of their spin-optoelectronics…
We present a derivation of the orbital and spin sum rules for magnetic circular dichroic spectra measured by electron energy loss spectroscopy in a transmission electron microscope. These sum rules are obtained from the differential cross…
We present a comprehensive theory of the circularly polarized luminescence and its dependence on strain in spin-polarized Si and Ge. Symmetries of wavefunctions and interactions are used to derive concise ratios between intensities of the…
A computational method to obtain optical conductivities from first principles is presented. It exploits a relation between the conductivity and the complex dielectric function, which is constructed from the full electronic band structure…
The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
GRS 1915+105 has been in a bright flux state for more than 2 decades, but in 2018 a significant drop in flux was observed, partly due to changes in the central engine along with increased X-ray absorption. The aim of this work is to explore…
We report a first principles, self-consistent, all electron, linear combination of Gaussian orbitals (LCGO) calculation of a comprehensive collection of magneto-optical properties of nickel and iron based on density functional theory. Among…
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction calculations of the Franck-Condon factors. The potential energy…
Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of…
We study the polarization characteristics of x-ray photons scattered by hydrogenic atoms, based on the Dirac equation and second-order perturbation theory. The relativistic states used in calculations are obtained using the finite basis set…
We present an approach for first principles investigations on the spin driven electric polarization in type II multiferroics. We propose a parametrization of the polarization with the parameters calculated using the Korringa-Kohn-Rostoker…
Photoabsorption spectrum of the Xe@C$_{60}$ endohedral fullerene has been studied using the time-dependent-density-functional-theory (TDDFT), which represents the dynamical polarizability of an interacting electron system by an off-diagonal…
A fast and general Bayesian inference framework to infer the physical properties of dichroic polarization using mid-infrared imaging- and spectro-polarimetric observations is presented. The Bayesian approach is based on a hierarchical…
We have studied the Stark effect in the soft x-ray region for various small molecules by calculating the field-dependent x-ray absorption spectra. This effect is explained in terms of the response of molecular orbitals (core and valence),…
We compute rest-frame reflection spectra and the corresponding energy-dependent linear polarization degree and angle for (un)polarized single-temperature blackbody spectra impinging on a partially ionized constant-density optically thick…
We present a fully parameter-free density-functional approach for the accurate description of optical absorption spectra of insulators, semiconductors and metals. We show that this can be achieved within time-dependent…