DFT calculations in interplay with experiments on two dimensional materials and at interfaces: h-BN, graphite
Dr. Ari Paavo SEITSONEN,
École Normale Supérieure, France.
IAP Physics Seminar Series will occur on Tuesday 7 May 24, at 15:15 at the UM6P campus (Ryad 8, 1st floor).
Abstract:
The experimental results often require interpretation of the experimental signal that is often indirect. Theoretical modelling is therefore often useful or even crucial in order to disentangle the experimental signal and understand the underlying strucure and physics. In this respect the Density Functional Theory (DFT) [1] calculations have been an invaluable tool, that not only allows the resolution of the underlying geometric structure, but it can used also used to directly model the experimental signal.
In this contribution we will highlight some of the recent projects where we have used DFT modelling to help experimentalists in the studies of two dimensional materials supported on metal substrates. In particular we will concentrate on the hexagonal boron nitride, h-BN, a “cousin” of graphene, but with a large band gap ; this enables it being used as an insulating layer between the adsorbates and the underlying substrate, on which the h-BN was grown. Time allowing we will also discuss methods how to perform calculations of different experimental signals, like vibrational Infra-Red (IR) and Raman spectroscopies.
Biography:
Ari Paavo SEITSONEN studied solid state physics at the Helsinki University of Technology (now part of the University Aalto), did his PhD in Berlin acting at the Fritz Haber Institut der Max-Planck-Gesellschaft MPG). He performed post-doctoral stays at the Università La Sapienza in Rome, Super-Computing Centre of the MPG in Garching bei München, Max-Planck-Institut für Festkörperforschung in Stuttgart, Centro Svizzero di Calcolo Scientifico (ETH Zürich) and University of Zurich, before joining l’IMPMC at the Université Pierre et Marie Curie Paris VI (now part of Sorbonne Université) in 2005 as a research engineer. After another stay at the Unversity of Zurich 2009 until 2014, he is at the École Normale Supérieure. His research interests include surfaces, interfaces, two dimensional materials, dynamics in liquids, and recently machine learning interaction potentiais. He has been involved in programming and contribution to the DFT codes along the years.
Localization: Ryad 8, 1st Floor.