Probing Electronic Symmetry Reduction during Charge Migration via Time‐Resolved X‐Ray Diffraction

Abstract

The present work focuses on probing ultrafast charge migration after symmetry-breaking excitation using ultrashort laser pulses. LiCN is chosen as prototypical system because it can be oriented in the laboratory frame and it possesses opticallyaccessible charge transfer states at low energies. The charge migration is simulated within the hybrid time-dependent density functional theory/configuration interaction framework. Time-resolved electronic current densities and simulated timeresolved x-ray diffraction signals are used to unravel the mechanism of charge migration. Our simulations demonstrate that specific choices of laser polarization lead to a control over the symmetry of the induced charge migration. Moreover, timeresolved x-ray diffraction signals are shown to encode transient symmetry reduction at intermediate times.

Scalable Metal Free Zinc Ion Capattery Enabled by Interstitial Defect Engineering of Nanoscale n-Type Zinc Vanadate

“…Peaks for (001) and (102) planes show broadened split peaks toward smaller angles along with diminished peaks at 16.8°, 21.95°, 24.89°, 27.87°, and 29.34°. This ascertains the reduction of symmetry in the (001) and (102) planes. − The atomic displacement and loss of symmetry lead to the partial reduction of vanadium to its IV oxidation state. This sample is labeled as zinc vanadate with interstitial zinc (Z i VO).…”