Year: 2025
Type: preprint
Abstract: The spin dynamics of electrons in chiral molecular systems remain a topic of intense interest, particularly regarding whether geometric chirality inherently induces spin polarization in current-carrying electrons. In this work, we employ ab initio real-time time-dependent density functional theory (rt-TDDFT) to directly simulate the interplay between charge current, spin, and orbital. This real-time tracking extends beyond perturbative treatments, and we analyze how nonequilibrium currents effectively lift the symmetry constraints of screw rotation and time-reversal symmetry. We find that the emergence of spin and orbital angular momenta is dynamically correlated with a concomitant loss of translational (linear) momentum, which we interpret as an intrinsic consequence of current-driven symmetry lowering. The implications of this mechanism for chirality-induced spin selectivity and spintronic device design are discussed.
Source: arXiv (Cornell University)
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, University of Pennsylvania, Pennsylvania State University, National Research Foundation, Ministry of Trade, Industry and Energy, Korea Institute for Advancement of Technology, National Research Foundation of Korea, Ministry of Science and ICT, South Korea, Office of Science, Materials Research Science and Engineering Center, Harvard University, Division of Materials Research, Basic Energy Sciences
Awards: G1104249147, G1307827819, G1556405692, G2288076371, G2515106960, G2586461534, G2893699457, G3463643226, G3812690899, G4742140246, G4911460791, G5164889021, G5395829095, G6897531934, G7683368480, MRSEC: Center for Nanoscale Science, TIME-DEPENDENT DENSITY-FUNCTIONAL APPROACHES FOR SPIN-DEPENDENT NONEQUILIBRIUM PHENOMENA
OpenAlex ID: W7078600476
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