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 Wehling41University 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.

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