Regensburg 2022 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 11: Crystal Structure Defects / Real Structure / Microstructure

KFM 11.3: Vortrag

Dienstag, 6. September 2022, 10:10–10:30, H7

Electronically driven anharmonicities in low-energy lattice models: Affordable molecular dynamics of charge-density-wave systems — •Arne Schobert¹, Jan Berges¹, Michael Sentef², Mariana Rossi², Erik van Loon³, Sergey Brener⁴, and Tim Wehling⁴ — ¹University of Bremen, Bremen, Germany — ²Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany — ³Lund University, Lund, Sweden — ⁴University of Hamburg, Hamburg, Germany

Charge-density waves (CDWs) occupy an important position in the phase diagram of low- dimensional systems such as the transition metal dichalcogenide monolayers. Although a CDW can often be identified already from the undistorted structure in linear response, anharmonic effects are eventually responsible for the stabilization of the distorted phase and its precise properties. To study the mechanisms responsible for the anharmonicity, we build an ab-initio low-energy lattice model, which reproduces Born-Oppenheimer potential surfaces from density-functional-theory (DFT). The ab-initio low-energy lattice model is used for molecular dynamics in the CDW phase of 1H-TaS2.