Related papers: Correlation between spin state and activity for hy…
The new generation of proposed light-emitting molecules for OLEDs has raised a considerable research interest due to its exceptional feature-a negative singlet-triplet (ST) gap violating the Hund's multiplicity rule in the excited S1 and T1…
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the…
Coherence evolution and echo effect of an electron spin, which is coupled inhomogeneously to an interacting one-dimensional finite spin bath via hyperfine-type interaction, is studied using the adaptive time dependent density matrix…
Optical spectroscopy has been combined with computational and theoretical techniques to show how the spin dynamics in the model multiferroic BiFeO3 responds to the application of hydrostatic pressure and its corresponding series of…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
Efficient and reversible optical to microwave coherent transducers are required to enable entanglement transfer between superconducting qubits and light for quantum networks. Rare-earth-doped crystals that possess narrow optical and spin…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
We study the low-lying excitations in 5d transition-metal oxide Sr_2IrO_4 on the localized electron picture. We find that Hund's coupling together with the spin-orbit interaction leads to exchange anisotropy which causes the spin wave gap.…
In their recent paper, Kholmetskii, Missevitch, and Yarman "reanalyze the usual classical derivation of spin-orbit coupling in hydrogenlike atoms" and find a result "in qualitative agreement with the solution of the Dirac-Coulomb equation…
Single-atom catalysts (SACs) have attracted ever-growing interest due to their high atom-utilization efficiency and potential for cost-effective of hydrogen production. However, enhancing the hydrogen evolution reaction (HER) performance…
An effective method for increasing the electrocatalytic activity of metallic glasses (MGs) in hydrogen evolution reaction (HER) is reported. This method applies a noble metal hybridization strategy to design a highly reactive catalyst for…
Motivated by recent neutron and x-ray observations in V$_2$O$_3$, we derive the effective Hamiltonian in the strong coupling limit of an Hubbard model with three degenerate t_{2g} states containing two electrons coupled to spin S = 1, and…
The doping series Eu1-xCaxCoO3-d provides a rather peculiar way to study the spin-state transition in cobalt-based complex oxides since partial substitution of Eu3+ ions by Ca2+ ions does not increase the mean valence state of cobalt but is…
The ability to switch magnetic elements by spin-orbit-induced torques has recently attracted much attention for a path towards high-performance, non-volatile memories with low power consumption. Realizing efficient spin-orbit-based…
A spin-orbital superexchange Hamiltonian in a Mott insulator with $t_{2g}$ orbital degeneracy is investigated. More specifically, we focus on a spin ferromagnetic state of the model and study a collective behavior of orbital angular…
We derive from first principles the existence of a low-frequency plasmon in a strongly coupled three-dimensional homogeneous electron gas (HEG). From its dispersion and its satisfaction of the 3rd frequency sum rule we identify it with the…
The effect of exchange interactions within spin pairs on spin-dependent transport and recombination rates through localized states in semiconductors during coherent electron spin resonant excitation is studied theoretically. It is shown…
2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through {\it ab initio} calculations, we investigated freestanding and…
Focusing on the efficient probe and manipulation of single-particle spin states, we investigate the coupled spin and orbital dynamics of a spin 1/2 particle in a harmonic potential subject to ultrastrong spin-orbit interaction and external…
Coherent control of OH-free radicals interacting with the spin-triplet state of a DNA molecule is investigated. A model Hamiltonian for molecular spin singlet-triplet resonance is developed. We illustrate that the spin-triplet state in DNA…