Related papers: Intermediate-Range Order in Water Ices
We report one algorithm for simulating oxygen $K$-edge RIXS for weakly correlated systems, using maximally localized Wannier functions as the basis set. The $N$-electron wavefunction is formulated using the single Slater determinant, and…
The x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…
The lack of accurate low-energy electron scattering cross sections for liquid water is a substantial source of uncertainty in the modelling of radiation chemistry and biology. The use of existing amorphous ice scattering cross sections for…
The phase transition between water and ice is ubiquitous and one of the most important phenomena in nature. Here, we performed time-resolved x-ray scattering experiments capturing the melting and recrystallization dynamics of ice. The…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
A mechanical system consisting of water covered by brash ice and a body freely floating near equilibrium is considered. The water occupies a half-space into which an infinitely long surface-piercing cylinder is immersed, thus allowing us to…
The main idea of the interstitial-ice model is that liquid water consists of an intact hexagonal lattice with both vacant lattice positions and interstitial water molecules. Narten, Danford and Levy derived the model parameters from the…
The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these…
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…
We compare several different ways of measuring the energy resolution for meV-resolved inelastic x-ray scattering (IXS): using scattering from poly(methyl methacrylate), PMMA, using scattering from borosilicate glass (Tempax), and using…
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…
Resonant Inelastic X-Ray Scattering (RIXS) is a well-established tool for probing excitations in a wide range of materials. The measured spectra strongly depend on the scattering geometry, via its influence on the polarization of the…
We report a comprehensive resonant inelastic x-ray scattering (RIXS) study of various iridate materials focusing on core-level excitations and transitions between crystal-field split d-levels. The 2p core hole created at the Ir $L_3$…
We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the…
Recent experiments by Larson et al. demonstrate the feasibility of measuring local $dd$ excitations using nonresonant inelastic X-ray scattering (IXS). We establish a general framework for the interpretation where the $dd$ transitions…
The state-resolved differential cross sections for both the 1s2 1S0 - 1s2s 1S0 monopolar transition and the 1s2 1S0 - 1s2p 1P1 dipolar transition of atomic helium have been measured over a large momentum transfer region by the…
We study theoretically resonant inelastic x-ray scattering (RIXS) at the Cu $L_3$-edge in a typical parent compound of high-$T_c$ cuprate superconductors La$_2$CuO$_4$ on the basis of a detailed electronic band structure. We construct a…
We have performed resonant inelastic x-ray scattering (RIXS) near the Cu-K edge on cuprate superconductors La(2-x)Sr(x)CuO(4), La(2-x)Ba(x)CuO(4), La(2-x)Sr(x)Cu(1-y)Fe(y)O(4) and Bi(1.76)Pb(0.35)Sr(1.89)CuO(6+d), covering underdoped to…
We investigate the potential of elastic scattering of energetic ions for compositional analysis of magnetic colloidal nanocrystals. Thin layers of nanocrystals deposited by spin coating on Si-wafers are investigated by two different set-ups…
This paper reviews non-resonant meV-resolved inelastic x-ray scattering (IXS) as a complementary method to inelastic neutron scattering (INS). Two aspects of IXS that are notable in this context are (1) that IXS allows straightforward…