Dresden 2026 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 14: Ultrafast electron dynamics at surface and interfaces I

O 14.8: Vortrag

Montag, 9. März 2026, 17:00–17:15, TRE/MATH

Laser-induced anisotropic electronic response and inverse Faraday effect in hexagonal boron nitride from real-time time-dependent density functional theory — •Cheng Wang, Markus E. Gruner, and Rossitza Pentcheva — Department of Physics, University of Duisburg-Essen

The ultrafast electronic response of hexagonal boron nitride (h-BN) is investigated using real-time time-dependent density functional theory (RT-TDDFT) within an all-electron LAPW framework of the Elk code. We vary the light polarization (in-plane vs out-of-plane), dimensionality (monolayer, bilayer, bulk) and photon energy, and resolve the time-dependent projected density of states into orbital channels and identify the microscopic pathways of carrier injection. For out-of-plane linearly polarized light, the charge transfer is suppressed in the monolayer, weak in the bilayer, and strong in the bulk. Under in-plane polarization and a photon energy slightly above the DFT band gap, we identify a direct interband excitation pathway from the N p_z to B p_z orbitals. At higher photon energy, the bulk response is dominated by a local charge redistribution within N p_x-orbitals. Circularly polarized light induces a notable orbital angular momentum, while spin contributions remain negligible.

Funding by DFG within CRC1242 (project C02) and computational time on the MagnitUDE and AmplitUDE supercomputers at the University of Duisburg-Essen are gratefully acknowledged.

Keywords: Density functional theory; Hexagonal boron nitride