Colossal Enhancement of Atomic Force Response in van der Waals Materials Arising from Many-Body Electronic Correlations

• Published in: Physical review letters Vol. 128; no. 10; p. 106101
• Main Authors: Hauseux, Paul, Ambrosetti, Alberto, Bordas, Stéphane P A, Tkatchenko, Alexandre
• Format: Journal Article
• Language: English
• Published: United States 11.03.2022
• ISSN: 1079-7114
• DOI: 10.1103/PhysRevLett.128.106101

Understanding complex materials at different length scales requires reliably accounting for van der Waals (vdW) interactions, which stem from long-range electronic correlations. While the important role of many-body vdW interactions has been extensively documented for the stability of materials, much less is known about the coupling between vdW interactions and atomic forces. Here we analyze the Hessian force response matrix for a single and two vdW-coupled atomic chains to show that a many-body description of vdW interactions yields atomic force response magnitudes that exceed the expected pairwise decay by 3-5 orders of magnitude for a wide range of separations between perturbed and observed atoms. Similar findings are confirmed for carbon nanotubes, graphene, and delamination of graphene from a silicon substrate previously studied experimentally. This colossal force enhancement suggests implications for phonon spectra, free energies, interfacial adhesion, and collective dynamics in materials with many interacting atoms.