Related papers: Effect of Crystal Structure to Resonant X-Ray Scat…
We study the magnetic resonant x-ray scattering (RXS) spectra around the $K$ edge of Cu in KCuF$_3$ on the basis of an {\em ab initio} calculation. We use the full-potential linearlized augmented plane wave method in the LDA$+U$ scheme, and…
X-ray resonant scattering at the K-edge of transition metal oxides is shown to measure the orbital order parameter, supposed to accompany magnetic ordering in some cases. Virtual transitions to the 3d-orbitals are quadrupolar in general. In…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
We study the pre-K-edge structure of the resonant X-ray scattering for forbidden reflections (anomalous scattering) in LaMnO3, using the band calculation based on the local density approximation. We find a two-peak structure with an…
The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In…
We investigate the magnetic resonant x-ray scattering spectra around the $K$ edge of Ni in antiferromagnetic NiO using an \textit{ab-initio} band-structure calculation based on the density-functional theory. By taking account of orbital…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
Understanding the crystal field splitting and orbital polarization in non-centrosymmetric systems such as ferroelectric materials is fundamentally important. In this study, taking BaTiO$_3$ (BTO) as a representative material we investigate…
We analyze theoretically the resonant inelastic x-ray scattering (RIXS) at the Ni K edge in the stripe-ordered state of La_{2-x}Sr_xNiO_4 at x=1/3. In the calculation of RIXS spectra, the stripe-ordered ground state is described within the…
We investigate the crystal structure of YTiO3 at high pressures up to 30 GPa by synchrotron x-ray powder diffraction (T = 295 K). The variation of the Ti--O bond lengths with pressure evidences a distinct change in the distortion of the…
We study the resonant x-ray scattering at Si and Al K-edges from chiral materials, $\alpha$-quartz and $\alpha$-berlinite. We derive the general form of the scattering matrix for the dipole transition by summing up the local scattering…
We have developed a theory of exciton-polariton band structure of resonant three-dimensional photonic crystals for arbitrary dielectric contrast and effective mass of the exciton that is excited in one of the compositional materials. The…
The effects of local B-cation (Ti, Zr) distribution and octahedral tilting on the pre-edge structure in the Ti X-ray absorption K-spectra of the CaTi1-xZrxO3 perovskite solid solutions were investigated. Experimental spectra for the…
A detailed analysis of the crystal structure in RETiO3 with RE = La, Nd, Sm, Gd, and Y reveals an intrinsic coupling between orbital degrees of freedom and the lattice which cannot be fully attributed to the structural deformation arising…
We present ab initio time-dependent-density-functional calculations and non-resonant inelastic x-ray scattering measurements of the dynamical structure factor of rutile TiO2. Our calculations are in good agreement with experiment and prove…
We develop a formalism for calculating resonant inelastic x-ray scattering (RIXS) spectra in systems of itinerant electrons with arbitrary band structures, accounting for the effect of the positively-charged core hole exactly. We apply this…
We have investigated the electronic structure of Ba3InIr2O9 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+$U$) in the framework of the fully…
We report on the crystallographic information such as lattice parameters, atomic positions, bond lengths and angles, and local crystalline distortion size and mode of single-crystal YCrO$_3$ compound by a high-resolution synchrotron X-ray…
We study the resonant inelastic x-ray scattering (RIXS) at the $K$ edge of Ge. We measure RIXS spectra with systematically varying momenta in the final state. The spectra are a measure of exciting an electron-hole pair. We find a single…
Resonant x-ray scattering is performed near the Mn K-absorption edge for an epitaxial thin film of BiMnO3. The azimuthal angle dependence of the resonant (003) peak (in monoclinic indices) is measured with different photon polarizations;…