相关论文: Correlation between spin state and activity for hy…
We have revisited the spin dynamics in intermediate-energy heavy-ion collisions based on the improved spin- and isospin-dependent Boltzmann-Uehling-Uhlenbeck transport model, particularly with the constraint of rigorous angular momentum…
In the quest for materials hosting Kitaev spin liquids, much of the efforts have been focused on the fourth- and fifth-row transition metal compounds, which are spin-orbit coupling assisted Mott insulators. Here, we study the structural and…
Several realistic spin-orbital models for transition metal oxides go beyond the classical expectations and could be understood only by employing the quantum entanglement. Experiments on these materials confirm that spin-orbital entanglement…
We study theoretically the electronic states in a $5d$ transition metal oxide Na$_2$IrO$_3$, in which both the spin-orbit interaction and the electron correlation play crucial roles. Tight-binding model analysis together with the…
We investigate the transport of excitations through a chain of atoms with non-local dissipation introduced through coupling to additional short-lived states. The system is described by an effective spin-1/2 model where the ratio of the…
The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g. triplets). The molecular structure elements that…
The Bohm causal theory of quantum mechanics with spin-dependence is used to determine electron trajectories when a hydrogen atom is subjected to (semi-classical) radiation. The transition between the 1s ground state and the 2p0 state is…
Spin-orbit interaction (SOI) leads to spin precession about a momentum-dependent spin-orbit field. In a diffusive two-dimensional (2D) electron gas, the spin orientation at a given spatial position depends on which trajectory the electron…
Within the context of very simple avoided crossing, we investigate the investigate the effect of a complex diabatic coupling in determining spin-dependent rate constants and scattering states. We find that, if the molecular geometry is not…
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…
Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital (e.g. from the DMRG active space) participates…
The quantitative correlation of the catalytic activity with microscopic structure of heterogeneous catalysts is a major challenge for the field of catalysis science. It requests synergistic capabilities to tailor the structure with atomic…
Transition metal oxides have been extensively studied and utilized as efficient catalysts. However, the strongly correlated behavior which often results in intriguing emergent phenomena in these materials has been mostly overlooked in…
We present the zero-temperature phase diagram of the one-dimensional t2g-orbital Hubbard model, obtained using the density-matrix renormalization group and Lanczos techniques. Emphasis is given to the case for the electron density n=5…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
Spin-state transitions, observed in many transition metal compounds containing Co$^{3+}$ and Fe$^{2+}$, may occur with the change of temperature, pressure, but also with doping, in which case the competition of single-site effects and…
The total angular momentum is conserved in the evolution of the Quark-Gluon Plasma (QGP) created in heavy-ion collision, and consists of two sectors: the orbital angular momentum (OAM) caused by kinetic motion, and the spin, an intrinsic…
Entanglement of spin and orbital degrees of freedom drives the formation of novel quantum and topological physical states. Discovering new spin-orbit entangled ground states and emergent phases of matter requires both experimentally probing…
The discovery of FeO$_{2}$ containing more oxygen than hematite (Fe$_{2}$O$_{3}$) that was previously believed to be the most oxygen rich iron compounds, has important implications on the study of the deep lower mantle compositions.…
Polarons and spin-orbit (SO) coupling are distinct quantum effects that play a critical role in charge transport and spin-orbitronics. Polarons originate from strong electron-phonon interaction and are ubiquitous in polarizable materials…