Work Package 1

Electronic & Structural Properties: From AB-INITIO calculations to tight-binding large scale simulations

WP1 will explore the material structure and electronic properties at first-principles (ab initio) level, and will produce refined structural and energetics models further implemented in the material characterisation simulation tool (WP2) and device simulation tools (WP3). This will include structural and electronic properties studies of various graphene geometries, taking into account its interface with oxide substrate, metals, or with high-k dielectric layers. Additionally, stable configurations of chemically doped forms of graphene nanoribbons, functionalized graphene substrates and defected graphene will be explored. Within WP1, the Néel Institute, CEA-LETI and CEA-INAC, CNRS-IMN and École Polytechnique of Montréal will perform ab initio calculations based on different first-principles approaches (AIMPRO, SIESTA, AB-INIT,VASP, NWChem, Gaussian).

Coordinated by Laurence Magaud (Néel Institute)

Personnel

Name	E-mail Address	Phone Number
Alain Rochefort	alain.rochefort@polymtl.ca	1-514-340-4711 ext. 3901
Chris Ewels	chris.ewels@cnrs-imn.fr	+33 - 240 37 64 07
Laurence Magaud	laurence.magaud@grenoble.cnrs.fr	+33 4 76 88 74 63
Philipp Wagner	philipp.wagner@cnrs-imn.fr