相关论文: State-Dependent Electron Delocalization Dynamics a…
Fundamental electronic principles underlying all transition metal compounds are the symmetry and filling of the $d$-electron orbitals and the influence of this filling on structural configurations and responses. Here we use a sensitive…
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
Electronic structures for the conduction bands of both hexagonal and orthorhombic LuFeO3 thin films have been measured using x-ray absorption spectroscopy at oxygen K (O K) edge. Dramatic differences in both the spectra shape and the linear…
We calculate the $3s$- and $4s$-core-level x-ray photoemission spectroscopy (XPS) spectra in the ferromagnetic and nonmagnetic transition metals by developing an \emph{ab initio} method. We obtain the spectra exhibiting the characteristic…
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…
The Frenkel exciton model was adapted to describe X-ray absorption and resonant inelastic scattering spectra of polynuclear transition metal complexes by means of restricted active space self-consistent field method. The proposed approach…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for…
We study the origin of the structure in the spin-polarized electron energy loss spectroscopy (SPEELS) spectra of ferromagnetic crystals. Our study is based on a 3d tight-binding Fe model, with constant onsite Coulomb repulsion U between…
Diffuse X-ray data for mixed stack organic charge-transfer crystals approaching the neutral-ionic phase transition can be quantitatively explained as due to the softening of the optical phonon branch. The interpretation is fully consistent…
We address local inelastic scattering from vibrational impurity adsorbed onto graphene and the evolution of the local density of electron states near the impurity from weak to strong coupling regime. For weak coupling the local electronic…
Nematic drops suspended in the isotropic phase of the same substance were subjected to alternating electrical fields of varying frequency. The system was carefully kept in the isotropic-nematic coexistance region, which was broadened due to…
We study the 2p-core level x-ray photoemission spectra in ferromagnetic transition metals, Fe, Co, and Ni using a recently developed ab initio method.The excited final states are set up by distributing electrons on the one-electron states…
The mechanism of f-electron delocalization is investigated within the multi-orbital Anderson lattice model by means of diagrammatic perturbation theory from the atomic limit. The derived equations couple the intra-atomic transition…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…
Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain system-dependent self-energies, inelastic mean…
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),…
Soft x-ray resonant scattering has been used to examine the charge and magnetic interactions in the cycloidal antiferromagnetic compound \dyfeal. By tuning to the Dy $M_4$ and $M_5$ absorption edges and the Fe L(2) and L(3) absorption edges…
It is well known that the dielectric constant of two-dimensional (2D) electron system goes negative at low electron densities. A consequence of the negative dielectric constant could be the formation of the droplet state. The droplet state…