Related papers: Density functional theory calculations and vibrati…
The folding formalism for the nucleon-nucleus optical potential and inelastic form factor is applied to study elastic and inelastic proton scattering on 30-40S isotopes. A recently developed realistic density dependent M3Y interaction, well…
Iron-sulfur clusters conduct a wide variety of biochemical reactions that are conserved across all domains of life. The hyperfine structure of reactive ligands of these clusters can be studied experimentally and theoretically by means of…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
Ir-based materials have drawn much attention due to the observation of insulating phase believed to be driven by spin-orbit coupling while Ir 5$d$ states are expected to be weakly correlated due to their large orbital extensions. IrO$_2$, a…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
The application of magnetic resonance (MR) spectroscopy at progressively smaller length scales may eventually permit "chemical imaging" of spins at the surfaces of materials and biological complexes. In particular, the negatively charged…
The constituents of soft matter systems such as colloidal suspensions, emulsions, polymers, and biological tissues undergo microscopic random motion, due to thermal energy. They may also experience drift motion correlated over mesoscopic or…
We express the cross section for indirect resonant inelastic X-ray scattering in terms of an intrinsic dynamic correlation function of the system that is studied with this technique. The cross section is a linear combination of the charge…
Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin…
Density functional theory (DFT) including van der Waals weak interaction in conjunction with the so called rotational invariant DFT+U, where $U$ is the Hubbard interaction of the iron site, is used to show that the fluorinated spin…
Iron-sulfur complexes play an important role in biological processes such as metabolic electron transport. A detailed understanding of the mechanism of long range electron transfer requires knowledge of the electronic structure of the…
Using scanning Kerr microscopy, we directly acquire two-dimensional images of spin-polarized electrons flowing laterally in bulk epilayers of n:GaAs. Optical injection provides a local dc source of polarized electrons, whose subsequent…
We develop a complete and consistent description for the hadron spectra from heavy ion collisions in terms of a few collective variables, in particular temperature, longitudinal and transverse flow. To achieve a meaningful comparison with…
We exploit the system-bath paradigm to investigate anharmonicity effects of vibrations on spin-crossover (SCO) in a single molecule. Focusing on weak coupling, we use the linear response approximation to deal with the vibrational bath and…
Positive muon spin rotation and relaxation spectroscopy is a well established experimental technique for studying materials. It provides a local probe that generally complements scattering techniques in the study of magnetic systems and…
The bosonisation technique is used to calculate the resonant Raman spectrum of a quantum wire with two electronic sub-bands occupied. Close to resonance, the cross section at frequencies in the region of the inter sub-band transitions shows…
When charge current passes through a normal metal that exhibits spin Hall effect, spin accumulates at the edge of the sample in the transverse direction. We predict that this spin accumulation, or spin voltage, enables quantum tunneling of…
Pulsed neutron spectroscopy is used to make absolute measurements of the dynamic magnetic susceptibility of insulating YBa2Cu3O6.15. Acoustic and optical modes, derived from in- and out-of-phase oscillation of spins in adjacent CuO2 planes,…
Spectroscopy is an essential tool in understanding and manipulating quantum systems, such as atoms and molecules. The model describing spectroscopy includes a multipole-field interaction, which leads to established spectroscopic selection…
Despite a clear demonstration of bistability in spin-crossover (SCO) materials, the absence of long-range magnetic order and poor electrical conductivity limit their prospect in spintronic and nanoelectronic applications. Intending to…