相关论文: Circular Dichroism of Crystals from First Principl…
X-ray circular dichroism, arising from the contrast in X-ray absorption between opposite photon helicities, serves as a spectroscopic tool to measure the magnetization of ferromagnetic materials and identify the handedness of chiral…
Chirality plays a major role in nature, from particle physics to DNA, and its control is much sought-after due to the scientific and technological opportunities it unlocks. For magnetic materials, chiral interactions between spins promote…
Phonons in chiral crystal structures can be circularly polarized, making them chiral. Chiral phonons carry angular momentum, which is observable in heat currents, and, via coupling to electron spin, in spin currents. Two-dimensional (2D)…
Using orbital angular momentum (OAM) currents in nanoelectronics, for example, for magnetization manipulation via spin-orbit torque (SOT), represents a growing field known as "spin-orbitronics". Here, using the density functional theory…
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT)…
Colloidal crystal structures with complexity and diversity rivaling atomic and molecular crystals have been predicted and obtained for hard particles by entropy maximization. However, so far homochiral colloidal crystals, which are…
Resonant elastic soft x-ray magnetic scattering (XRMS) is a powerful tool to explore long-periodic spin textures in single crystals. However, due to the limited momentum transfer range imposed by long wavelengths of photons in the soft…
A light beam can carry both spin angular momentum (SAM) and orbital angular momentum (OAM). SAM is commonly evidenced by circular dichroism (CD) experiments {\em i. e.} differential absorption of left and right-handed circularly polarized…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…
Organic materials are known to feature long spin-diffusion times, originating in a generally small spin-orbit coupling observed in these systems. From that perspective, chiral molecules acting as efficient spin selectors pose a puzzle, that…
Chiral optical terahertz (THz) devices have significant technological implications for telecommunications, spectroscopy, and sensing. Engineering tunable, broadband, and cost-effective THz chiral materials has long been recognized as a…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
Chiral matter acting as a spin-selective device in biased electron transport is attracting attention for the quantum-technological design of miniaturized electronics. To date, however, experimental reports on spin selectivity are not…
We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained…
Crystal truncation rods calculated in the kinematical approximation are shown to quantitatively agree with the sum of the diffracted waves obtained in the two-beam dynamical calculations for different reflections along the rod. The choice…
Chirality governs phenomena ranging from chemical reactions to the topology of quasiparticle charge carriers. However, a direct macroscopic probe for crystal chirality remains a significant challenge, especially in time reversal symmetric…
Despite generally lacking ferromagnetic properties or strong spin-orbit coupling, electrons in chiral molecules exhibit unique spin-dependent transport behavior, known as chiral-induced spin selectivity (CISS). This phenomenon implies a…
We introduce and theoretically analyze the concept of manipulating optical chirality via strong coupling of the optical modes of chiral nanostructures with excitonic transitions in molecular layers or semiconductors. With chirality being…
Using the semiclassical theory of electron dynamics, we derive a gauge-invariant expression for the spin toroidization in a periodical crystal. We show that the spin toroidization is comprised of two contributions: one is due to the…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…