Néel Institute



Name E-mail Address Phone Number
Laurence Magaud laurence.magaud@grenoble.cnrs.fr +33 4 76 88 74 63
Xavier Blase xavier.blase@grenoble.cnrs.fr


Laboratory Contact Details

Website: http://neel.cnrs.fr/

Key Member: Laurence Magaud

Phone Number:

Address: Institut Neel, CNRS/UJF, 25 rue des Martyrs, BP 166, 38042 Grenoble cedex 9



The Theory and Modeling group at Néel Institut has a long lasting experience in using and developing ab initio codes for structural and dynamical properties (growth mechanisms, reactional pathways, phonons), electronic structure calculations (DFT and beyond GW calculations) and electronic transport calculations within the Landauer formalism. Different ab initio codes such as VASP, SIESTA and Tablier will be used to investigate the interaction of graphene with a substrate, a metallic electrode, the gate oxide or the interaction with dopants or molecules, to performed molecular dynamic simulations. These codes use different types of basis –plane waves or localized function- and are complementary. Magnetic defects will be modeled with the same approaches. The group also develops tight binding schemes and codes to address systems that are out of reach of ab initio approaches. L.Magaud has already a strong collaboration with the STM group (P.Mallet, J.-Y.Veuillen) of the Néel Institut that is working on graphene: 5 common publications on the subject, F.Varchon PhD defended in December 2008 (advisors: L.Magaud, P.Mallet), F.Hiebel PhD that started in January 2009 (advisors: L.Magaud, J.-Y.Veuillen). A new collaboration is beginning with J.Coraux (Néel Institute) who is a specialist of STM studies of graphene on metals. A common work with LPS (C.Bena), on the chirality of graphene wavefunctions probed by STM has also been recently published. Néel Institute has already proposed interface models for the graphene on SiC system. The use of the minima hopping technique developped at CEA will help us in the search of geometry for the 3x3 reconstruction and for growth modeling. Néel Institute and the Ecole Polytechnique of Montréal will benefit of their respective knowledges of the graphene system and of STM modelling.

Group Publications