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Corrugated graphene exposes the limits of a widely used ab initio van der Waals DFT functional

DOI: 10.1103/PhysRevMaterials.3.124001 DOI Help

Authors: David A. Duncan (Diamond Light Source) , Nicolae Atodiresei (Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA) , Simone Lisi (University Grenoble Alpes, CNRS) , Phil J. Blowey (Diamond Light Source; University of Warwick) , Vasile Caciuc (Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA) , James Lawrence (University of Warwick) , Tien-lin Lee (Diamond Light Source) , Maria Grazia Betti (Università di Roma La Sapienza) , Pardeep Kumar Thakur (Diamond Light Source) , Ada Della Pia (Università di Roma La Sapienza) , Stefan Blügel (Peter Grünberg Institut (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich and JARA) , Giovanni Costantini (University of Warwick) , D. Phil Woodruff (University of Warwick)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review Materials , VOL 3

State: Published (Approved)
Published: December 2019
Diamond Proposal Number(s): 13625

Open Access Open Access

Abstract: Theoretical formulations capable of modeling chemical interactions over 3–4 orders of magnitude of bond strength, from covalent to van der Waals (vdW) forces, are one of the primary goals in materials physics, and chemistry. Development of vdW corrections for density-functional theory has thus been a major research field for two decades. While many of these corrections are semiempirical, more theoretically rigorous ab initio functionals have been developed. The ab initio functional vdW-DF2, when coupled with the reoptimized B86 exchange function (vdW-DF2-rB86), has typically performed as well, if not better than most semiempirical formulations. Here we present a system, Co intercalation of graphene on Ir(111), for which a semiempirical correction predicts local corrugation maxima in locations at which the vdW-DF2-rB86 functional predicts global minima. Sub-angstrom precision quantitative structural measurements show better agreement with the semiempirical correction. We posit that it is balancing the weak vdW interaction with the stronger, even covalent, interactions that proves a challenge for the vdW-DF2-rB86 functional.

Subject Areas: Physics, Materials, Chemistry


Instruments: I09-Surface and Interface Structural Analysis

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