Chercheur CEA
Research Topics
Topics
- Electronic structure of surfaces and nanostructures
- Coupling between morphology/energetics/magnetism
- Magnetism of clusters (link)
- Complex magnetic structures
- Spin and orbital magnetism. Magnetic anisotropy (link)
- Spin polarized transport in nano-contacts (link)
- Molecular and Spin Dynamics (link)
- Molecular spintronics (link )
COMPUTATIONAL METHODS
CV
Diploma
2004
Habilitation in Physics from the University “Pierre et Marie Curie (Paris 6)”
1991-95
PhD in Physics from University “Pierre et Marie Curie (Paris 6)”
Master in Science des matériaux (Paris 6) and Engineering diploma from Ecole Nationale des Ponts et Chaussées.
Research experience
2014
Visiting scientist at DTU Nanotech in the Theoretical Nanoelectronis group of Mads Brandbyge
2008
Head of “Modelization of Surfaces, Interfaces and Nanostructures” group (MSIN)
1998-2009
Permanent research position at CEA Saclay in the “Service de Physique et Chimie des Surfaces et Interfaces” (SPCSI).
2000-01
One year stay at CEA Grenoble in SP2M (IRIG/D-Phy/MEM) and L_Sim Laboratory.
1997-1998
Post-doctoral position at SISSA (Trieste) in the group of Erio Tosatti : Theoretical study of the3x3 <-> √3x√3 R30 transition in Sn/Ge(111).
1995-1997
Postdoctoral position at CEA Saclay in the group of Marie-Catherine Desjonquères: development of a new spd tight-binding method for the study of electronic energetic and magnetic properties of transition metals.
1991-1995
PhD at ONERA, supervised by François Ducastelle: Etude théorique de la propagation des électrons rapides dans les alliages, application à la microscopie électronique en transmission.
1991
Master thesis at LPS, Orsay on theoretical investigations of vibrational and electronic spectra of aperiodic uni-dimensonal systems.
Organization of scientific workshops, schools and conferences
2008
Organization of the Physique des Surfaces et Nanostructures day in the honor of Marie-Catherine Desjonqueres and Daniel Spanjaard.
2008
Organization of the theory meeting of IRAMIS, on Structure Electronique et Modélisation Atomistique.
2003
Organization of the French workshop Physique des surfaces et nanostructures, at the “Institut d’Etude Scientifique of Cargèse” (IESC) , in collaboration with Marie-Catherine Desjonquères, Daniel Spanjaard and Hervé Ness.
2002
Organization of the PhD meeting at SPCSI.
2001
Organization of the European Physics School State of the art simulations in electronic structure and total energy for surface science, at the “Institut d’Etude Scientifique of Cargèse” (IESC), in collaboration with Marie-Catherine Desjonquères and Daniel Spanjaard.
1999
Organization of the PhD meeting at SPCSI.
Referee
- Physical Review Letters,
- Physical Review B,
- Surface Science,
- Ultramicroscopy,
- Philosophical Magazine A,
- Physics Letters A, etc..
Publications
Morphologie et énergétiques des surfaces vicinales de métaux de transition. Septembre 2004, Paris 6, Université Pierre et Marie Curie.
Etude théorique de la propagation des électrons rapides dans les alliages: application à la microscopie électronique en transmission. Septembre 1995, Paris 6, Université Pierre et Marie Curie.
Published work
Spin-Crossover and Fragmentation of Fe(neoim)2 on Silver and Gold Sven Johannsen, Manuel Gruber, Cyrille Barreteau, Maksym Seredyuk, José Antonio Real, Troels Markussen, and Richard Berndt J. Phys. Chem. Lett. 14, 7814 (2023).
Observation of the orbital inverse Rashba–Edelstein effect Anas El Hamdi, Jean-Yves Chauleau, Margherita Boselli, Clémentine Thibault, Cosimo Gorini, Alexander Smogunov, Cyrille Barreteau, Stefano Gariglio, Jean-Marc Triscone, and Michel Viret , Nature Phys. (2023).
Negative Differential Resistance in Spin-Crossover Molecular Devices Dongzhe Li, Yongfeng Tong, Kaushik Bairagi, Massine Kelai, Yannick J. Dappe, Jérôme Lagoute, Yann Girard, Sylvie Rousset, Vincent Repain, Cyrille Barreteau, Mads Brandbyge, Alexander Smogunov, and Amandine Bellec J. Phys. Chem. Lett. 13, 7514 (2022).
Proposal for All-Electrical Spin Manipulation and Detection for a Single Molecule on Boron-Substituted Graphene Fei Gao, Dongzhe Li, Cyrille Barreteau, and Mads Brandbyge Phys. Rev. Lett. 129, 027201 (2022).
Adiabatic spin dynamics and effective exchange interactions from constrained tight-binding electronic structure theory: Beyond the Heisenberg regime Simon Streib, Ramon Cardias, Manuel Pereiro, Anders Bergman, Erik Sjöqvist, Cyrille Barreteau, Anna Delin, Olle Eriksson, and Danny Thonig Phys. Rev. B 105, 224408 (2022).
Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model: The case of cobalt and beyond Alexis Front, Georg Daniel Förster, Van-Truong Tran, Chu-Chun Fu, Cyrille Barreteau, François Ducastelle, and Hakim Amara Phys. Rev. B 105, 144101 (2022).
Evidence of a C60/Co interface reconstruction and its influence on magnetic properties Cynthia Fourmental, Ludovic Le Laurent, Vincent Repain, Cyril Chacon, Yann Girard, Jérôme Lagoute, Sylvie Rousset, Alessandro Coati, Yves Garreau, Andrea Resta, Alina Vlad, Cyrille Barreteau, Alexander Smogunov, Dongzhe Li, and Amandine Bellec Phys. Rev. B 104, 235413 (2021).
Spin dynamics from a constrained magnetic tight-binding model Ramon Cardias, Cyrille Barreteau, Pascal Thibaudeau, and Chu Chun Fu Phys. Rev. B 103, 235436 (2021).
Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe-Mn alloys Anton Schneider, Chu-Chun Fu, Osamu Waseda, Cyrille Barreteau, and Tilmann Hickel Phys. Rev. B 103, 024421 (2021).
Magnetic properties of devicelike cobalt/2D materials interfaces Jacko Rastikian, Stéphan Suffit, Clément Barraud, Amandine Bellec, Vincent Repain, Yves Roussigné, Mohamed Belmeguenai, Samir Farhat, Ludovic Le Laurent, Cyrille Barreteau, and Salim Mourad Chérif Phys. Rev. Materials 5, 014004 (2021).
Intraconfigurational Transition due to Surface-Induced Symmetry Breaking in Noncovalently Bonded Molecules Mehdi Bouatou, Rishav Harsh, Frédéric Joucken, Cyril Chacon, Vincent Repain, Amandine Bellec, Yann Girard, Sylvie Rousset, Robert Sporken, Fei Gao, Mads Brandbyge, Yannick J. Dappe, Cyrille Barreteau, Alexander Smogunov, and Jérôme Lagoute J. Phys. Chem. Lett. 11, 9329 (2020).
Atomic Diffusion in α-iron across the Curie Point: An Efficient and Transferable Ab Initio–Based Modeling Approach Anton Schneider, Chu-Chun Fu, Frédéric Soisson, and Cyrille Barreteau Phys. Rev. Lett. 124, 215901 (2020).
Semirealistic tight-binding model for spin-orbit torques Guilhem Manchon, Sumit Ghosh, Cyrille Barreteau, and Aurélien Manchon Phys. Rev. B 101, 174423 (2020).
Magnetocrystalline anisotropy of Fe, Co, and Ni slabs from density functional theory and tight-binding models Ludovic Le Laurent, Cyrille Barreteau, and Troels Markussen Phys. Rev. B 100, 174426 (2019).
Importance of Epitaxial Strain at a Spin-Crossover Molecule-Metal Interface Cynthia Fourmental,Sourav Mondal, Rajdeep Banerjee, Amandine Bellec,Yves Garreau, Alessandro Coati, Cyril Chacon, Yann Girard, Jérôme Lagoute, Sylvie Rousset, Marie-Laure Boillot, Talal Mallah, Cristian Enachescu, Cyrille Barreteau, Yannick J. Dappe, Alexander Smogunov, Shobhana Narasimhan, and Vincent Repain J. Phys. Chem. Lett. 10, 4103 (2019).
Local environment dependence of Mn magnetism in bcc iron-manganese alloys: A first-principles study Anton Schneider, Chu-Chun Fu, and Cyrille Barreteau Phys. Rev. B 98, 094426 (2018).
Experimental and theoretical investigations of magnetic anisotropy and magnetic hardening at molecule/ferromagnet interfaces K. Bairagi, A. Bellec V. Repain, C. Fourmental, C. Chacon, Y. Girard, J. Lagoute, S. Rousset, L. Le Laurent, A. Smogunov, and C. Barreteau Phys. Rev. B 98, 085432 (2018).
A bird’s eye view on the flat and conic band world of the honeycomb and Kagome lattices: towards an understanding of 2D metal-organic frameworks electronic structure C. Barreteau, F. Ducastelle, T. Mallah J. Phys.: Condens. Matter 29 465302 (2017).
Strong paramagnon scattering in single atom Pd contacts V. Schendel, C. Barreteau, M. Brandbyge, B. Borca, I. Pentegov, U. Schlickum, M. Ternes, P. Wahl, K. Kern Phys. Rev. B 96 035155 (2017).
Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model R. Soulairol, C. Barreteau, and Chu-Chun Fu Phys. Rev. B 94 024427 (2016).
Molecular-scale dynamics of light-induced spin cross-over in a two-dimensional layer Kaushik Bairagi, Olga Iasco, Amandine Bellec, Alexey Kartsev, Dongzhe Li, Jérôme Lagoute, Cyril Chacon, Yann Girard, Sylvie Rousset, Frédéric Miserque, Yannick J Dappe, Alexander Smogunov, Cyrille Barreteau, Marie-Laure Boillot, Talal Mallah & Vincent Repain Nature Communication 7 12212 (2016).
Magnetocrystalline anisotropy of Fe and Co slabs and clusters on SrTiO3 by first-principles Dongzhe Li, Cyrille Barreteau, and Alexander Smogunov Phys. Rev. B 93 144405 (2016).
An efficient magnetic tight-binding method for transition metals and alloys C. Barreteau, D. Spanjaard, MC Desjonqueres Comptes Rendus Physique 17 406-429 (2016).
Symmetry-selected spin-split hybrid states in C60/ferromagnetic interfaces Dongzhe Li, Cyrille Barreteau, Seiji Leo Kawahara, Jérôme Lagoute, Cyril Chacon, Yann Girard, Sylvie Rousset, Vincent Repain, and Alexander Smogunov Phys. Rev. B 93 085425 (2016).
Tuning the Magnetic Anisotropy at a Molecule-Metal Interface K. Bairagi, A. Bellec, V. Repain, C. Chacon, Y. Girard, Y. Garreau, J. Lagoute, S. Rousset, R. Breitwieser, Yu-Cheng Hu, Yen Cheng Chao, Woei Wu Pai, D. Li, A. Smogunov, and C. Barreteau Phys. Rev. Lett. 114 247203 (2015).
C-60 as an Atom Trap to Capture Co Adatoms Peng Yang, Dongzhe Li, Vincent Repain, Cyril Chacon, Yann Girard, Sylvie Rousset,Alexander Smogunov, Yannick J. Dappe, Cyrille Barreteau, and Jérôme Lagoute JOURNAL OF PHYSICAL CHEMISTRY C 119 6873-6879 (2015).
Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: Tight-binding and first-principles studies Dongzhe Li, Cyrille Barreteau, Martin R. Castell, Fabien Silly, and Alexander Smogunov Phys. Rev. B 90 205409 (2014).
Tailoring the Structure of Two-Dimensional Self-Assembled Nanoarchitectures Based on Ni-II-Salen Building Blocks M. Viciano-Chumillas; D. Li, A. Smogunov, S. Latil, YJ Dappe, C. Barreteau,T. Mallah, F. Silly Chemistry: A European Journal 20 13566 (2014).
Magnetocrystalline anisotropy energy of Fe(001) and Fe(110) slabs and nanoclusters: A detailed local analysis within a tight-binding model D. Li, A. Smogunov, C. Barreteau, F. Ducastelle, and D. Spanjaard Phys. Rev. B 88 214413 (2013).
Electronic and magnetic structure of the Cr(001) surface P. Habibi, C. Barreteau and A. Smogunov J. Phys.: Condens. Matter 25 146002 (2013).
Anisotropic magnetic molecular dynamics of cobalt nanowires David Beaujouan, Pascal Thibaudeau and Cyrille Barreteau Phys. Rev. B 86 174409 (2012).
Magnetic and electronic properties of bulk and clusters of FePt L10. Cyrille Barreteau and Daniel Spanjaard J. Phys.: Condens. Matter 24 406004 (2012).
Large Magnetoresistance through a Single Molecule due to a Spin-Split Hybridized Orbital S. L. Kawahara, J. Lagoute, V. Repain, C. Chacon, Y. Girard, S. Rousset, A. Smogunov, and C. Barreteau Nano Lett. 12, 4558-4563 (2012).
Thermal behavior of superparamagnetic cobalt nanodots explored by anisotropic magnetic molecular dynamics simulations. David Beaujouan, Pascal Thibaudeau, and Cyrille Barreteau J. Appl. Phys. 111, 07D126 (2012)
Magnetic and energetic properties of low-index Cr surfaces and Fe/Cr interfaces: A first-principles study R. Soulairol, Chu-Chun Fu and C. Barreteau Phys. Rev. B 84, 155402 (2011).
Vacancy and substitutional impurities in the spin-density wave state of Cr from first principles R. Soulairol, Chu-Chun Fu and C. Barreteau Phys. Rev. B 83, 214103 (2011).
Structure and magnetism of bulk Fe and Cr: from plane waves to LCAO methods R. Soulairol, Chu-Chun Fu and C. Barreteau J. Phys.: Condens. Matter 22, 295502 (2010).
Giant orbital moments are responsible for the anisotropic magnetoresistance of atomic contacts G. Autès, C. Barreteau, M.C. Desjonquères, D. Spanjaard and M. Viret Euro. Phys. Lett. 83, 17010 (2008).
Electronic transport in iron atomic contacts: From the infinite wire to realistic geometries G. Autès, C. Barreteau, M.C. Desjonquères and D. Spanjaard Phys. Rev. B 77, 155437 (2008).
Orbital contribution to the magnetic properties of iron as a function of dimensionality M.C. Desjonquères, C. Barreteau, G. Autès and D. Spanjaard Phys. Rev. B 76, 024412 (2007).
Orbital contribution to the magnetic properties of nanowires: is the orbital polarization ansatz justified? M.C. Desjonquères, C. Barreteau, G. Autès and D. Spanjaard Eur. Phys. J. B 55, 23 (2007).
Magnetism of iron: from the bulk to the monatomic wire Gabriel Autès, Cyrille Barreteau, Daniel Spanjaard and Marie-Catherine Desjonquères J. Phys.: Condens. Matter 18 (2006) 6785-6813.
Giant anisotropic magneto-resistance in ferromagnetic atomic contacts M. Viret, M. Gabureac, F. Ott, C. Fermon, C. Barreteau, G. Autes and R. Guirado-Lopez The European Physical Journal B 51, 1-4 (2006).
All-electron first-principles investigations of the energetics of vicinal Cu surfaces Juarez L.F. Da Silva, Cyrille Barreteau, Kurt Schroeder and Stefan Blugel, Physical Review B 73, 125402 (2006) .
Diffusion rates of Cu adatoms on Cu(111) in the presence of adisland nucleated at fcc and hcp sites Mihai-Cosmin Marinica, Cyrille Barreteau, Daniel Spanjaard and Marie-Catherine Desjonquères. Physical Review B 72, 115402 (2005) .
Comparative study of ab-initio and tight binding electronic structure calculations applied to Platinum surfaces. S. Baud, C. Ramseyer, G. Bihlmayer, S. Blugel, C. Barreteau, M.C.Desjonquères, D. Spanjaard and N. Bernstein. Physical Review B 70, 235423 (2004).
Influence of short range adatom-adatom interactions on the surface diffusion of Cu on Cu(111). M.-C. Marinica, C. Barreteau, M-C. Desjonquères and D. Spanjaard. Physical Review B 70, 075415 (2004).
Strain-induced omega phase in titanium films on Al2O3(0001). E. Sondergard, O. Kerjan, C. Barreteau, J. Jupille. Surface Science 559, 131 (2004).
Effects of intersite Coulomb interactions on ferromagnetism: Application to Fe, Co and Ni. C. Barreteau, M.C. Desjonquères, A.M. Oles and D. Spanjaard. Physical Review B 69, 064432 (2004).
The phonon spectra and vibrational thermodynamical properties of Cu vicinal surfaces. C. Barreteau, F. Raouafi, M.C. Desjonquères and D. Spanjaard. Surface Science 519 (2002) 15.
Stability of vicinal metal surfaces: from semi-empirical potentials to electronic structure calculations. F. Raouafi, C. Barreteau, D. Spanjaard and M.C. Desjonquères. Physical Review B 66, 045410 (2002).
Energetics of stepped and kinked surfaces of Rh, Pd and Cu from electronic structure calculations. F. Raouafi, C. Barreteau, M.C. Desjonquères and D. Spanjaard. Surface Science 505 (2002) 183.
Stability of metal vicinal surfaces revisited. M.C. Desjonquères, D. Spanjaard, C. Barreteau and F. Raouafi, Physical Review Letters 88, 056104 (2002).
Growth of compositon-modulated Ag/Co wires on Pt(997). P.Gambardella, M. Blanc, K. Kuhnke, K. Kern, F. Picaud, C. Ramseyer, C.Girardet, C. Barreteau, D. Spanjaard and M.C. Desjonquères. Physical Review B 64, 045404 (2001).
Theoretical study of the icosahedral to cuboctahedral structural transition in Rh and Pd clusters.C. Barreteau, M.C. Desjonquères and D. Spanjaard, Eur. Phys. Jour. D 11, 395 (2000).
spd tight-binding model of magnetism in transition metals: Application to Rh and Pd clusters and slabs. C. Barreteau, R. Guirado-Lopez, D. Spanjaard, M.C. Desjonquères and A.M. Oles, Physical Review B 61, 7781 (2000).
Electronic structure and total energy of transition metals from an spd tight-binding method: application to surfaces and clusters of Rh. C. Barreteau, D. Spanjaard and M.C. Desjonquères, Physical Review B 58, 9721 (1998).
Critical Behavior of antiphase boundaries in FeAl27% close to DO3-B2 phase transition. D.Le Floc’h, A. Loiseau, C. Ricolleau, C. Barreteau, R. Caudron F. Ducastelle and J.M. Pénisson. Physical Review Letters 81, 2272 (1998).
Quantitative transmission electron microscopy in substitutionally disordered alloys. C. Barreteau and F. Ducastelle. Physical Review Letters 75, 284 (1995)
The orthogonalized plane-wave method applied to the calculation of dynamical effects in electron diffraction. C. Barreteau and F. Ducastelle Ultramicroscopy 57, 11-15 (1995).
Invited articles
Modelling of transition metal vicinal surfaces: energetics, vibrations and stability. C. Barreteau , F. Raouafi, M.C. Desjonquères and D. Spanjaard. Journal of Physics: Condensed Matter 15 S3171 (2003). (Special Issue on vicinal surfaces).
Conferences papers
The phonon spectra of low and high index surfaces of copper. F. Raouafi, C. Barreteau, M.C. Desjonquères and D. Spanjaard. Surface Science 507-510 (2002) 748.
Step energies and step-step interactions on vicinal surfaces of Rh and Pd. F. Raouafi, C. Barreteau, M.C. Desjonquères and D. Spanjaard. Surface Science 482-485, 1413 (2001).
A new spd tight-binding model of magnetism in transition metals. C. Barreteau, R. Guirado-Lopez, M.C. Desjonquères, D. Spanjaard and A.M. Oles. Computational Material Science 17 (2000) 211.
Energy of defects on surfaces of Copper. B. Salanon,
C. Barreteau, M.C. Desjonquères and D. Spanjaard. Computational Material Science 17 (2000) 269.
Electronic structure and energetics of transition metal surfaces and clusters from a new spd tight-binding method. C. Barreteau, D. Spanjaard and M.C. Desjonquères. Surface Science 433-435, 751 (1999).
Experimental study by transmission electron microscopy of antiphase boundaries in FeAl27% close to DO3->B2 order phase transition. D. Le Floc’h, C. Barreteau and A. Loiseau. Journal de Physique IV (France) 6, Colloque de métallurgie C2-177 (1996).
Weak beam study of antiphase boundaries in FeAl27% as a function of temperature. C. Barreteau, A. Loiseau, C. Ricolleau and F. Ducastelle, Journal de Physique IV France) 4 Colloque de métallurgie C3 page 65 (1994).
Scientific popularizing papers
Modélisation des Surfaces, Interfaces et Nanostructures. M.C. Desjonquères, D. Grempel, H. Ness, C. Barreteau et D. Spanjaard. Clés du CEA no 47, janvier 2003.
PhD & pos-docs & collaborators
PhD
- 2018-2021: Ludovic Le Laurent, Theoretical Study of magnetocrystalline anisotropy in hybrid systems
- 2016-2019: Anton Schneider, Interplay between magnetism, thermodynamics and diffusion in bcc Fe-Mn alloys : from first principles to finite temperatures thesis on line.
- 2012-2015: Dongzhe Li, Theoretical Study of magnetic properties of nano-objects deposited on crystalline surfaces thesis on line.
- 2009-2012: Parwana Habibi, Electronic, magnetic and transport properties of Cr(001) chromium surface. Simulation of spin-polarized scanning tunneling microscope images: thesis on line.
- 2009-2012: David Beaujouan, Simulation of Cobalt base materials using Magnetic Molecular Dynamics: thesis on line.
- 2008-2011: Romain Soulairol, Etude théorique de la corrélation entre le magnétisme et les propriétés des défauts dans le fer, le chrome et leurs alliages: download
- 2005-2008: Gabriel Autès, Spin dependent electron transport in iron atomic contacts: thesis on line.
- 1999-2002: Faycal Raouafi, thesis on line.
Post-doc
- 2019-2020: Shuangying Ma.
- 2019-2020: Ramon Almeida.
- 2017-2018: Mathieu César.
- 2018: Suranjan Shil.
- 2009-2010: Mousumi Upadhyay-Kahaly.
- 2003-2004: Cosmin Marinica
Scientific collaborators
- Michel Viret from SPEC (CEA Saclay) on spin polarized transport in magnetic nano-contacts.
- Andres Saul from CINAM (Marseille, Luminy) on the modelization of break junctions.
- Vincent Repain and Jérome Lagoute from MPQ (University Paris 7) on SP-STM experiment.
- Pascal Thibaudeau (CEA Le Ripault) on Molecular and Spin dynamics simulations.
- Chu Chun Fun from SRMP (CEA Saclay) on modelization of energetic/magnetic properties of Fe Cr alloys.
- Stefan Blugel from Peter Gunberg Institute (Julich, Germany) on modelization of complex magnetic structures.
- Philippe Allongue and Fouad Maroun from PMC (Ecole Polytechnique, France) on Voltage and chemically-induced spin manipulation in ultrathin ferromagnetic films.
- Erio Tosatti from SISSA (Trieste Italy) on transport and Kondo Physics in atomic contacts.
- Talal Mallah from ICMMO (Orsay, France) on molecular spintronics.
- Mads Brandbyge on out of equilibrium phenomena in spin polarized transport.
PROJECTS
ON GOING PROJECTS
Coordinateur: Cyrille Barreteau
COSMICS” is a FET open EU H2020 project that consists in developing a molecular spintronic modeling platform that will help and stimulate basic and applied research, to bring out new molecular technologies in the field. Specifically, researchers will combine modeling tools and cutting-edge experiments on well-calibrated systems. Their objective is to elucidate the fundamental mechanisms of spin transport in various systems like thin layers, functionalized peaks, molecular junctions, etc…, and to validate the associated models. This dual theory-experiment approach must also allow proposing new materials or systems with robust and optimal properties.
DYNAMOL (CEA) Coordinateur: Cyrille Barreteau
Dans ce projet nous proposons de développer une nouvelle méthode et d’implémenter un code de dynamique moléculaire magnétique (DMM) où l’évolution temporelle des degrés de liberté structuraux et magnétiques seront traités sur le même plan. Cette approche originale prendra pleinement en compte la structure électronique des matériaux et se fondera sur un modèle de liaisons fortes qui constitue le compromis idéal entre l’efficacité des potentiels empiriques et la précision de l’ab-initio. Nous l’appliquerons aux simulations du fer et de ses alliages, plus particulièrement l’alliage FeCr qui présente de nombreux intérêts technologiques et pour lequel nous disposons déjà d’un modèle de liaisons fortes bien validé. Ce code unique représentera une avancée essentielle dans le domaine de la simulation prédictive des propriétés physiques des matériaux magnétiques.
PAST PROJECTS
SPIROU (ANR Blanc)
Coordinateur: Vincent Repain
The goal of our project is to study the spin polarization on single molecular clusters to suggest reliable nanospintronics devices based on the fundamental understanding of interface spin properties down to the sibgle molecule level. In this project it is of major importance to understand the typical mechanisms that can lead to the highest spin polarization in the molecular layer. This can be achieved only by a strong interaction between theoreticians and experimentalists. An important part of the project will be devoted to the modelling and theoretical investigation of the physical properties of molecular systems.
SUD (ANR PNANO)
Coordinateur: Michel Viret
The present project aims at studying the structure, the electrical transport and, when connected to magnetic leads, magneto-resistance properties in ultimately small atomic contacts. At this scale, fabrication, imaging, and understanding transport mechanisms is challenging as the experimental outcomes are still controversial. In the frame of this project, we aim at combining two synthesis methods: break junctions and electrochemical junctions, in order to compare their results and take advantage of their complementarity. Direct imaging of the junctions, using atomic resolution electronic microscopy, will provide invaluable insight into their structural properties. A tight interaction between experimentalists and theoreticians is also essential, as simple intuitive models are often inadequate, and sample size bridging atomic and mesoscopic ranges requires sophisticated theoretical treatment.