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Linear spin wave theory provides the leading term in the calculation of the excitation spectra of long-range ordered magnetic systems as a function of 1/root S. This term is acquired using the Holstein-Primakoff approximation of the spin operator and valid ...
The magnetic excitation spectrum in the bilayer iridate Sr3Ir2O7 has been investigated using high-resolution resonant inelastic x-ray scattering (RIXS) performed at the iridium L-3 edge and theoretical techniques. A study of the systematic dependence of th ...
The electron self-exchange reaction FeCl(OH2)(5)(2+) + Fe(OH2)(6)(2+) -> Fe(OH2)(6)(2+) + FeCl(OH2)(5)(2+), proceeding via the inner-sphere pathway, was investigated with quantum chemical methods. Geometry and vibrational frequencies of the precursor/succe ...
The advent of ultrafast laser spectroscopy has allowed entirely new possibilities for the investigation of the ultrafast photophysics of inorganic metal-based molecular complexes. In this review we show different regimes where non-Kasha behavior shows up. ...
International Union of Pure and Applied Chemistry2015
The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...
A method for quantitatively calculating nuclear spin diffusion constants directly from crystal structures is introduced. This approach uses the first-principles low-order correlations in Liouville space (LCL) method to simulate spin diffusion in a box, sta ...
A strong spin-orbit interaction leads to a Rashba-type splitting of the bulk bands of BiTeCl, which results in toroidal Fermi surfaces with distinct spin structures depending on the chemical potential. Here, we present spin-and angle-resolved photoelectron ...
Topological insulators do not allow conduction in the bulk, yet they support edge modes that travel along the boundary only in one direction, determined by the carried electron spin, with inherent robustness to defects and disorder. Topological insulators ...
Marginal stability is the notion that stability is achieved, but only barely so. This property constrains the ensemble of configurations explored at low temperature in a variety of systems, including spin, electron, and structural glasses. A key feature of ...
The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...