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We are a theoretical Condensed Matter group at the University of Regensburg with a special research focus on understanding Spin(Elec)tronics phenomena in nanoscale systems. Our current research activities include first-principles descriptions of the electronic properties of two-dimensional materials, k.p-bandstructure studies of zinblende and wurtzite materials, excitons, as well as spin and transport properties of magnetic superconducting tunnel junctions.

Our group (without Dr. Klaus Zollner) in November 2023


Charge Transfer and Asymmetric Coupling of MoSe2 Valleys to the Magnetic Order of CrSBr

In an international collaboration, we investigated the control of the valley and excitonic properties of van-der-Waals heterostructures composed of two-dimensional transition-metal dichalcogenides (MoSe2) and magnetic materials (CrSBr) exploiting proximity effects. We found a clear impact of the magnetic order of CrSBr on the optical properties of MoSe2, the exciton and trion energies, and a valley g-factor reflecting asymmetric magnetic proximity interaction. Our first-principles calculations furthermore indicated that MoSe2/CrSBr forms a broken-gap band alignment and supports charge transfer.

This work has been published in Nano Letters.

Electronic and Spin-Orbit Properties of hBN Encapsulated Bilayer Graphene

In collaboration with experimental colleagues from RWTH Aachen and Forschungszentrum Jülich, we employed first-principles calculations to model the electronic properties and spin-orbit coupling of bilayer graphene encapsulated by hexagonal boron-nitride (hBN). We extracted the spin-orbit coupling parameters fitting the computed band structures to a model Hamiltonian and furthermore studied the impact of twisting.

This work has been published in Physical Review B.

Sign Reversal of the Josephson Inductance Magnetochiral Anisotropy and 0–π-like Transitions in Supercurrent Diodes

After the first realization of a supercurrent diode based on two-dimensional electron gas (2DEG) Josephson junctions in the group of Prof. Dr. Christoph Strunk/Dr. Nicola Paradiso at UR, which we supported with theoretical calculations (Ref. 1, Ref. 2), we demonstrate in a recent work – again in close collaboration with our experimental colleagues – the peculiar role of 0–π-like transitions for the reversal (sign change) of both the supercurrent diode effect and the magnetochiral anisotropy. Our findings provide an important contribution to establish supercurrent diodes as the dissipationless counterparts of present-day semiconductor diodes and as essential building blocks of future electronic devices.

This work has been published in Nature Nanotechnology and Physical Review B.

The UR press release can be found here.

Proximity-Enhanced Valley Zeeman Splitting at the WS2/Graphene Interface

Based on first-principles calculations, we characterized proximity effects occurring at the interfaces between the van-der-Waals material WS2 and graphene. We fitted the obtained bandstructures to an analytical model Hamiltonian and extracted the g-factors of the bilayer, suggesting a clear enhancement of the valley Zeeman effect due to proximity.

This work has been published in 2D Materials.

Signatures of Electric Field and Layer Separation Effects on the Spin-Valley Physics of MoSe2/WSe2 Heterobilayers: From Energy Bands to Dipolar Excitons

We explored the effects of electric fields and the separation of individual layers on the spin-valley physics of van-der-Waals MoSe2/WSe2 heterobilayers using advanced first-principles methods. Within our recent work, we put a special focus on dipolar (interlayer) excitons – the exciton-forming electrons and holes are thereby localized in different layers –, for which multilayered van-der-Waals heterostructures provide a suitable platform to emerge.

This work has been published in Nanomaterials.

Strong Manipulation of the Valley Splitting upon Twisting and Gating in MoSe2/CrI3 and WSe2/CrI3 Van-Der-Waals Heterostructures

By means of first-principles calculations, we studied the impact of twisting and gating on the electronic properties of MoSe2/CrI3 and WSe2/CrI3 van-der-Waals heterostructures. Fitting the ab-initio bandstructures to a well-established model Hamiltonian, we demonstrate that twisting and gating provide important control knobs to strongly tune the valley splitting.

This work has been published in Physical Review B.

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