Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Surface dynamics
O 86.5: Talk
Thursday, March 12, 2026, 16:15–16:30, HSZ/0403
Finite-temperature phase diagram of strain-induced charge-density wave order in 1H-NbSe2 — •Clara Pfister1, Alexander Bäder2, Laura Pätzold1, Tobias Wichmann2, Felix Lüpke2,3, Mariana Rossi4,5, and Tim O. Wehling1,6 — 1I. Institut für Theoretische Physik, Universität Hamburg — 2Peter Grünberg Institute, FZ Jülich — 3II. Physikalisches Institut, Universität zu Köln — 4MPSD Hamburg — 5Yusuf Hamied Department of Chemistry, University of Cambridge — 6The Hamburg Centre for Ultrafast Imaging
Understanding how strong electron-phonon coupling drives collective phases such as charge-density waves (CDWs) in quasi-2D materials remains a challenge in modern condensed matter physics. The tunability of CDWs via strain or charge doping is a particularly interesting aspect, yet theoretical studies are computationally demanding due to the large supercells required. Recent downfolding-based approaches enable efficient finite-temperature simulations while retaining quantitative agreement with ab initio anharmonic free energies [1]. Here, we construct a finite-temperature CDW phase diagram of biaxially strained monolayer 1H-NbSe2 by employing a downfolding-based molecular dynamics approach. Several stable CDW configurations are identified below TCDW ≈ 130 K, such as the native 3×3 CDW, an intermediate incommensurate region, and a strain-induced 2 × 2 CDW domain for 4-8% tensile strain. The case of the 2 × 2 reconstruction is supported by experimental results of monolayer 1H-NbSe2, where strain is induced via rotation with respect to the underlying bulk NbSe2.
[1] A. Schobert et al., SciPost Phys. 16, 046 (2024)
Keywords: NbSe2; Charge-density waves; Downfolding; Molecular dynamics