Related papers: Dynamical screening in SrVO$_3$: Inelastic x-ray s…
Inelastic X-ray scattering data have been collected for liquid sodium at T=390 K, i.e. slightly above the melting point. Owing to the very high instrumental resolution, pushed up to 1.5 meV, it has been possible to determine accurately the…
We propose a method for realizing true, real-space imaging of charge dynamics in a periodic system, with angstrom spatial resolution and attosecond time resolution. In this method, inelastic x-ray scattering (IXS) is carried out with a…
This study examines the application of transition metal-doped SrTiO3 in photovoltaic technologies, such as photocatalysis. The core objective is to evaluate how different dopants influence the structural and electronic characteristics of…
For the first time, an experimental determination of the single-particle mean kinetic energies for 3He along the T=2.00 K isotherm in the dense liquid and in the solid hcp and bcc phases is reported. Deep Inelastic Neutron Scattering…
Established x-ray diffraction methods allow for high-resolution structure determination of crystals, crystallized protein structures or even single molecules. While these techniques rely on coherent scattering, incoherent processes like…
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…
We have investigated the electronic structure of Sr2IrO4 within the density-functional theory using the generalized gradient approximation while taking into account strong Coulomb correlations in the framework of the fully relativistic…
The objective of this article is to study the behavior of electromagnetic field under X-ray diffraction by time-dependent deformed crystals. Derived system of differential equations looks like the Takagi equations in the case of…
Following upon our recent work on vector correlations in the Ar-NO collisions [PCCP 12, 1038 (2010)], we compare model results with close-coupling calculations for a range of channels and collision energies for the He-NO system. The…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
The irradiation of SrTiO$_3$ single crystals with swift heavy ions leads to modifications of the surface. The details of the morphology of these modifications depends strongly on the angle of incidence and can be characterized by atomic…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…
Low-energy electron excitation spectra were measured on a single crystal of a typical iron-based superconductor PrFeAsO$_{0.7}$ using resonant inelastic X-ray scattering (RIXS) at the Fe-$L_3$ edge. Characteristic RIXS features are clearly…
Investigating electronic structure and excitations under extreme conditions gives access to a rich variety of phenomena. High pressure typically induces behavior such as magnetic collapse and the insulator-metal transition in 3d transition…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
The realistic description of correlated electron systems has taken an important step forward a few years ago as the combination of density functional methods and the dynamical mean-field theory was conceived. This framework allows access to…
Upon reduction of the film thickness we observe a metal-insulator transition in epitaxially stabilized, spin-orbit coupled SrIrO$_3$ ultrathin films. By comparison of the experimental electronic dispersions with density functional theory at…
We study the magnetic excitations in 5d transition-metal oxide Sr$_2$IrO$_4$ on the basis of the Heisenberg model with small anisotropic terms on a square lattice. We calculate the correlation functions by using the Green's functions in the…
A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion,…
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…