Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Surface dynamics
O 86.4: Talk
Thursday, March 12, 2026, 16:00–16:15, HSZ/0403
Manipulation of charge density wave order in 1H-TaS2 to simulate broken lattice degeneracy of misfit layered chalcogenides — •Laura Pätzold1, Sandra Sajan2, Clara Pfister1,3, Haojie Guo2, Miguel M. Ugeda2, and Tim O. Wehling1,3 — 1U Hamburg — 2DIPC San Sebastian — 3The Hamburg Centre for Ultrafast Imaging
Misfit layer compounds, a class of van der Waals heterostructures comprised of noncommensurate layers, are ideal platforms to explore the influence of broken lattice symmetries and incommensurability on collective electronic phases, such as charge density waves (CDWs). The simulation of these symmetry-broken ground states poses a computational challenge due to large numbers of inequivalent atoms. By employing an electron-lattice downfolding scheme [1] followed by molecular dynamics (MD) simulations, we obtain the (thermo-)dynamics of these systems with the accuracy of full first-principles calculations while reducing the computational cost by several orders of magnitude. Here, we explore CDW control parameters to analyze the influence of the PbS layer in the misfit layer compound (PbS)1.13TaS2, where a shift in CDW order accompanied by symmetry breaking is measured in the 1H-TaS2 layer. Simulating charge doping, interlayer hybridization effects via external potentials and frustration effects via the supercell size, we show that only a combination of these effects reproduces the characteristics of the measured structure factor while being thermodynamically stable.
[1] A. Schobert et al., SciPost Phys. 16, 046 (2024)
Keywords: 1H-TaS2; Misfit layer compounds; Charge density waves; Downfolding