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New paper accepted in Phys. Rev. Mater. exposes the limits of popular DFT functional

The manuscript reports on the near incident x-ray standing wave (NIXSW) quantitative structural determination of Co intercalation of graphene on Ir(111) and its theoretical description through density functional theory (DFT). Our collaborative work with Woodruff in Warwick Physics, the I09 team at the Diamond synchrotron, the Betti group in Rome, and the Blügel group in Jülich, shows how this specific system exposes the limits of a widely used ab initio van der Waals DFT functional.

Fri 08 Nov 2019, 00:03