Univ. Paris-Saclay

Service de Physique de l'Etat Condensé

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Groupe Modélisation et Théorie

Publication list of the group

Below is a list of our publications since the creation of the group in January 2014. To give a broader view of our activities, we include to this list publications of group members in the period 2011-2013. For our complete lists of publications (prior to 2011), please look at our personal webpages.

20202019201820172016201520142011-2013PhD theses



  • High density synthesis of topological point defects in graphene on 6H–SiC(0001)
    Q. Berrahal, C. Chacon, H. Amara, A. Bellec, S. Latil, V. Repain, S. Rousset, J. Lagoute, and Y. Girard
    Carbon 170, 174 (2020)
  • Giant anisotropic magnetoresistance through a tilted molecular π-orbital
    D. Li, F. Pauly, and A. Smogunov
    Phys. Rev. Research 2, 033184 (2020)
  • Charge transport in hybrid platinum/molecule/graphene single molecule junctions
    Ch. He, Q. Zhang, T. Gao, Ch. Liu, Zh. Chen, C. Zhao, Ch. Zhao, R.J. Nichols, Y.J. Dappe and L. Yang
    Phys. Chem. Chem. Phys. 22, 13498 (2020)
  • Decoupling Molybdenum Disulfide from Its Subsrate by Cesium Intercalation
    R. Sant, S. Lisi, V.D. Nguyen, E. Mazaleyrat, A.C. Gomez Herrero, O. Geaymond, V. Guisset, Ph. David, A. Marty, M. Jamet, C. Chapelier, L. Magaud, Y.J. Dappe, M. Bianchi, Ph. Hofmann, G. Renaud, and J. Coraux
    J. Phys. Chem. C 124, 12397 (2020)
  • Order and disorder at the C-face of SiC : A hybrid surface reconstruction
    E. Machado-Charry, C. Gonzalez, Y.J. Dappe, L. Magaud, N. Mousseau and P. Pochet
    Appl. Phys. Lett. 116, 141605 (2020) - Focus in Materials Today
  • Charge transfers and charged defects in WSe2 / graphene-SiC interfaces
    Y.J. Dappe, Y. Almadori, M.T. Dau, C. Vergnaud, M. Jamet, C. Paillet, T. Journot, B. Hyot, P. Pochet, and B. Grevin
    Nanotechnology 31, 255709 (2020)
  • Kinked Row-Induced Chirality Driven By Molecule Substrate Interactions
    S. Snegir, Y.J. Dappe, O.L. Kapitanchuk, D. Coursaut, and E. Lacaze
    Phys. Chem. Chem. Phys. 22, 7259 (2020)
  • Atomic Diffusion in α-iron across the Curie Point: An Efficient and Transferable Ab Initio–Based Modeling Approach
    A. Schneider, C.-C. Fu, F. Soisson, and C. Barreteau
    Phys. Rev. Lett. 124, 215901 (2020)
  • Semirealistic tight-binding model for spin-orbit torques
    G. Manchon, S. Ghosh, C. Barreteau, and A. Manchon
    Phys. Rev. B 101, 174423 (2020)
  • Simulating time-dependent thermoelectric transport in quantum systems
    A. Kara Slimane, P. Reck, and G. Fleury
    Phys. Rev. B 101, 235413 (2020)



  • Nonmagnetic single-molecule spin-filter based on quantum interference
    A. Nath Pal, D. Li, S. Sarkar, S. Chakrabarti, A. Vilan, L. Kronik, A. Smogunov, and O. Tal
    Nature Communications 10, 5565 (2019)
  • Deep metallic interdiffusion in a model ferromagnetic/molecular system
    C. Fourmental, A. Bellec, V. Repain, J. Lagoute, C. Chacon, Y. Girard, S. Rousset, Y.J. Dappe, A. Vlad, A. Resta, Y. Garreau and A. Coati
    Phys. Rev. Materials 3, 083603 (2019)
  • Magnetocrystalline anisotropy of Fe, Co, and Ni slabs from density functional theory and tight-binding models
    L. Le Laurent, C. Barreteau, and T. Markussen
    Phys. Rev. B 100, 174426 (2019)
  • Importance of Epitaxial Strain at a Spin-Crossover Molecule-Metal Interface
    C. Fourmental, S. Mondal, R. Banerjee, A. Bellec, Y. Garreau, A. Coati, C. Chacon, Y. Girard, J. Lagoute, S. Rousset, M.-L. Boillot, T. Mallah, C. Enachescu, C. Barreteau, Y. J. Dappe, A. Smogunov, S. Narasimhan, and V. Repain
    J. Phys. Chem. Lett. 10, 4103 (2019)
  • Tuning spin filtering by anchoring groups in benzene derivative molecular junctions
    D. Li, Y.J. Dappe, and A. Smogunov
    J. Phys.: Condens. Matter 31, 405301 (2019)
  • Controlling Hydrogen-Transfer Rate in Molecules on Graphene by Tunable Molecular Orbital Levels
    R. Harsh, F. Joucken, C. Chacon, V. Repain, Y. Girard, A. Bellec, S. Rousset, R. Sporken, A. Smogunov, Y. Dappe, and J. Lagoute
    Journal of Physical Chemistry Letters 10, 6897 (2019)
  • Effect of Asymmmetric Anchoring Groups on Electronic Transport in Hybrid Metal/Molecule/Graphene Single Molecule Junctions
    Ch. He, Q. Zhang, Y. Fan, C.Z. Zhao, Ch. Zhao, J. Ye, Y.J. Dappe, R.J. Nichols, L. Yang
    ChemPhysChem 20, 1830 (2019)
  • Electronic Band Structure of Ultimately Thin Silicon Oxide on Ru(0001)
    G. Kremer, Q. Alvarez, C. Juan, S. Lisi, Th. Pierron, C. González, M. Sicot, B. Kierren, D. Malterre, J. Rault, P. Le Fevre, F. Bertran, Y.J. Dappe, J. Coraux, P. Pochet and Y. Fagot-Revurat
    ACS Nano 13, 4720 (2019)
  • Controlling the magnetic exchange coupling in hybrid heterojunctions via spacer layers of π-conjuguated molecules
    Q. Arnoux, C. Blouzon, D. Li, Y.J. Dappe, A. Smogunov, P. Bonville, L. Tortech and J.-B. Moussy
    Phys. Rev. B 99, 144405 (2019)
  • Symmetry aspects of spin-filtering in molecular junctions : hybridization and quantum interferences effects
    D. Li, R. Banerjee, S. Mondal, I. Maliyov, M. Romanova, Y.J. Dappe and A. Smogunov
    Phys. Rev. B 99, 115403 (2019)
  • Fragmentation and distortion of Terpyridine-Based Spin-Crossover Complexes on Au(111)
    T. Knaak, C. González, Y.J. Dappe, G.D. Harzmann, T. Brandl, M. Mayor, R. Berndt and M. Gruber
    J. Phys. Chem. C 123, 4178 (2019)
  • Selective control of molecule charge state on graphene using tip-induced electric field and nitrogen doping
    V. D. Pham, S. Ghosh, F. Joucken, M. Pelaez-Fernandez, V. Repain, C. Chacon, A. Bellec, Y. Girard, R. Sporken, S. Rousset, Y. J. Dappe, S. Narasimhan, and J. Lagoute
    npj 2D Materials and Applications 3, 5 (2019)
  • Graphene-contacted Single Molecular Junctions with Conjugated Molecular Wires
    S.Tao, Q. Zhang, C. He, X. Lin, R. Xie, C. Zhao, Ch. Zhao, A. Smogunov, Y. J. Dappe, R. J. Nichols and L. Yang
    ACS Appl. Nano Mater. 2, 12 (2019)



  • Local environment dependence of Mn magnetism in bcc iron-manganese alloys: A first-principles study
    A. Schneider, C.-C. Fu, and C. 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)
  • Direct and indirect excitons in boron nitride polymorphs: a story of atomic configuration and electronic correlation
    L. Sponza, H. Amara, C. Attaccalite, S. Latil, T. Galvani, F. Paleari, L. Wirtz, and F. Ducastelle
    Phys. Rev. B 98, 125206 (2018)
  • Two-photon absorption in two-dimensional materials: The case of hexagonal boron nitride
    C. Attaccalite, M. Grüning, H. Amara, S. Latil, and F. Ducastelle
    Phys. Rev. B 98, 165126 (2018)
  • Synthesis and Suzuki-Miyaura cross coupling reactions for post synthetic modification of a tetrabromo-anthracenyl porphyrin
    J. Pijeat, Y.J. Dappe, P. Thuéry and S. Campidelli
    Org. Biomol. Chem. 16, 8106 (2018)
  • 2D vertical field effect transistor
    D. Di Felice and Y.J. Dappe
    Nanotechnology 29, 505708 (2018)
  • Correction to Weakly Trapped, Charged, and Free Excitons in Single-Layer MoS2 in the Presence of Defects, Strain and Charged Impurities
    S. Dubey, S. Lisi, G. Nayak, F. Herziger, V.-D. Nguyen, T. Le Quang, V. Cherkez, C. Gonzalez, Y.J. Dappe, K. Watanabe, T. Taniguchi, L. Magaud, P. Mallet, J.-Y. Veuillen, R. Arenal, L. Marty, J. Renard, N. Bendjab, J. Coraux and V. Bouchiat
    ACS Nano 12, 10565 (2018)
  • Technical Effects of Molecule-Electrode Contacts in Graphene-Based Molecular junctions
    Q. Zhang, S. Tao, Y. Fan, C.Z. Zhao, Ch. Zhao, W.Su, Y.J. Dappe, R.J. Nichols and L. Yang
    Journal of Physical Chemistry C 122, 23200 (2018)
  • Carbon-contacted single molecule electrical junctions
    C. He, Q. Zhang, S. Tao, C.Z. Zhao, Ch. Zhao, W. Su, Y.J. Dappe, R.J. Nichols and L. Yang
    Phys. Chem. Chem. Phys. 20, 24553 (2018)
  • Unravelling giant Cu(110) Surface Restructuring Induced by a Non-Planar Phtalocyanine
    N. Kalashnyk, L.A. Rochford, D. Li, A. Smogunov, Y.J. Dappe, T.S. Jones and L. Guillemot
    NanoResearch 11, 2605 (2018)
  • Fast and straightforward analysis approach of charge transport data in single molecule junctions
    Q. Zhang, C. Liu, S. Tao, R. Yi, W. Su, C. Z. Zhao, Ch. Zhao, Y.J. Dappe, R.J. Nichols and L. Yang
    Nanotechnology 29, 325701 (2018)
  • Forces and electronic transport in a contact formed by a graphene tip and a defective MoS2 monolayer : a theoretical study
    D. Di Felice, Y.J. Dappe and C. González
    Nanotechnology 29, 225704 (2018)
  • Beyond van der Waals Interaction : The Case of MoSe2 Epitaxially Grown on Few-Layer Graphene
    M. T. Dau, M. Gay, D. Di Felice, C. Vergnaud, A. Marty, C. Beigné, G. Renaud, O. Renaud, P. Mallet, T. Le Quang, J.-Y. Veuillen, L. Huder, V. T. Renard, C. Chapelier, G. Zamborlini, M. Jugovac, V. Feyer, Y.J. Dappe, P. Pochet and M. Jamet
    ACS Nano 12, 2319 (2018)
  • Structure and charge transport anisotropy of polythieno[3,4-b]-thiophene-co-benzodithiophene (PTB7) oriented by high-temperature rubbing
    A. Hamidi-Sakr, L. Biniek, L. Grodd, S. Escoubas, Y.J. Dappe, S. Grigorian, M. Brinkmann
    Advanced Electronic Materials, 1700480 (2018)
  • Graphene n-p junctions in the Quantum Hall regime: numerical study of incoherent scattering effects
    Q. Ma, F. D. Parmentier, P. Roulleau, and G. Fleury
    Phys. Rev. B 97, 205445 (2018)



  • Advanced capabilities for materials modelling with Quantum ESPRESSO
    P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni
    J. Phys.: Condens. Matter 29, 465901 (2017)
  • Symmetry Effects on Attenuation Factors in Graphene-Based Molecular Junctions
    Qian Zhang, Shuhui Tao, Ruowei Yi, Chunhui He, Cezhou Zhao, Weitao Su, Alexander Smogunov, Yannick J. Dappe, Richard J. Nichols, Li Yang
    J. Phys. Chem. Lett. 8, 5987 (2017)
  • 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, and 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, and K. Kern
    Phys. Rev. B 96, 035155 (2017)
  • Weakly Trapped, Charged, and Free Excitons in Single-Layer MoS2 in hte Presence of Defects, Strain and Charged Impurities
    S. Dubey, S. Lisi, G. Nayak, F. Herziger, V.-D. Nguyen, T. Le Quang, V. Cherkez, C. Gonzalez, Y.J. Dappe, K. Watanabe, T. Taniguchi, L. Magaud, P. Mallet, J.-Y. Veuillen, R. Arenal, L. Marty, J. Renard, N. Bendjab, J. Coraux and V. Bouchiat
    ACS Nano 11, 11206 (2017)
  • Tuning the Electronic and Dynamical Properties of a Molecule by Atom Trapping Chemistry
    V. D. Pham, V. Repain, C. Chacon, A. Bellec, Y. Girard, S. Rousset, E. Abad, Y. J. Dappe, A. Smogunov and J. Lagoute
    ACS Nano 11, 10742 (2017)
  • Ultrafast electron dynamics in twisted graphene by femtosecond photoemission electron microscopy.
    K. Fukumoto, M. Boutchich, H. Arezki, K. Sakurai, D. Di Felice, Y. J. Dappe, K. Onda and S. Koshihara
    Carbon 124, 49 (2017)
  • Molecular detection on a defective MoS2 monolayer by simultaneous conductance and force simulations
    C. González and Y.J. Dappe
    Phys. Rev. B 95, 214105 (2017)
  • First-principles investigation of the structural and electronic properties of self-assemblies of functional molecules on graphene
    A. Quesne-Turin, J. Touzeau, Y.J. Dappe, B. Diawara, F. Maurel, and M. Seydou
    Superlattices and Microstructures 105, 139 (2017)
  • Adsorption of small inorganic molecules on a defective MoS2 monolayer
    C. González, B. Biel and Y.J. Dappe
    Phys. Chem. Chem. Phys. 19, 9485 (2017)
  • Angle dependence of the local electronic properties of the graphene/MoS2 interface determined by ab initio calculations
    D. Di Felice, E. Abad, C. González, A. Smogunov and Y.J. Dappe
    J. Phys. D : Appl. Phys. 50, 17LT02 (2017)
  • Direct observation of the band structure in bulk hexagonal boron nitride
    H. Henck, D. Pierucci, G. Fugallo, J. Avila, G. Cassabois, Y.J. Dappe, M.G. Silly, Ch. Chen, B. Gil, M. Gatti, F. Sottile, F. Sirotti, M.C. Asensio and A. Ouerghi
    Phys. Rev. B 95, 085410 (2017)
  • Thermoelectric effects in nanowire-based MOSFETs
    R. Bosisio, G. Fleury, C. Gorini, and J.-L. Pichard
    Advances in Physics: X 2, 344 (2017) - also available as arXiv:1612.07581
  • Tunable Doping in Hydrogenated Single Layered Molybdenum Disulfide
    D. Pierucci, H. Henck, Z. Ben Aziza, C.H. Naylor, A. Balan, J.E. Rault, M.G. Silly, Y.J. Dappe, F. Bertran, P. Le Fèvre, F. Sirotti, A.T. Charlie Johnson, and A. Ouerghi
    ACS Nano 11, 1755 (2017)



  • Symmetry-selected spin-split hybrid states in C60/ferromagnetic interfaces
    D. Li, C. Barreteau, S. L. Kawahara, J. Lagoute, C. Chacon, Y. Girard, S. Rousset, V. Repain, and A. Smogunov
    Phys. Rev. B 93, 085425 (2016)
  • An efficient magnetic tight-binding method for transition metals and alloys
    C. Barreteau, D. Spanjaard, M.C. Desjonqueres
    Comptes Rendus Physique 17, 406 (2016)
  • Engineering the magnetic coupling and anisotropy at the molecule-magnetic surface interface in molecular spintronics devices
    V. E. Campbell, M. Tonelli, I. Cimatti, J.-B. Moussy, L. Tortech, Y. J. Dappe, E. Rivière, R. Guillot, S. Delprat, R. Mattana, P. Seneor, Ph. Ohresser, F. Choueikani, E. Otero, F. Koprowiak, V. Gopal Chilkuri, N. Suaud, N. Guihéry, A. Galtayries, F. Miserque, M.-A. Arrio, Ph. Sainctavit and T. Mallah
    Nature Communication 7, 13646 (2016)
  • Bandgap inhomogeneity of MoS2 monolayer on epitaxial graphene bilayer in van der Waals p-n junction
    Z. Ben Aziza, H. Henck, D. Di Felice, D. Pierucci, J. Chaste, C.H. Naylor, A. Balan, Y.J. Dappe, A.T. charlie Johnson and A. Ouerghi
    Carbon 110, 396 (2016)
  • Graphene as a promising electrode for low current attenuation in asymmetric molecular junctions
    Q. Zhang, L. Liu, S.Tao, C. Wang, C.Z. Zhao, C. González, Y.J. Dappe, R.J. Nichols, and L. Yang
    Nano Lett. 16, 6534 (2016)
  • 2D Self-assembly Monitored by Hydrogen Bonds for Triphenylene-based Molecules : A New Role for Azobenzenes
    P. Sleczkowski, Y.J. Dappe, B. Croset, Y. Shimizu, D. Tanaka, R. Minobe, K. Uchida, and E. Lacaze
    J. Phys. Chem. C 120, 22388 (2016)
  • Reactivity Enhancement and Fingerprints of Point Defects on a MoS2 Monolayer Assessed by ab initio Atomic Force Microscopy
    C. González, Y.J. Dappe and B. Biel
    J. Phys. Chem. C 120, 17115 (2016)
  • Molecular scale dynamics of light-induced spin crossover in a two-dimensional layer
    K. Bairagi, O. Iasco, A. Bellec, A. Kartsev, D. Li, J. Lagoute, C. Chacon, Y. Girard, S. Rousset, F. Miserque, Y.J. Dappe, A. Smogunov, C. Barreteau, M.-L. Boillot, T. Mallah and V. Repain
    Nature Commun. 7, 12212 (2016)
  • Band alignment and minigaps in monolayer MoS2-graphene van der Waals heterostructures
    D. Pierucci, H. Henck, J.Avila, A. Balan, C.H. Naylor, G. Patriarche, Y.J. Dappe, M.G. Silly, F. Sirotti, A.T. Charlie Johnson, M.-C. Asensio and A. Ouerghi
    Nano Lett. 16, 4054 (2016)
  • Large area molybdenium diulphide - epitaxial graphene vertical van der Waals heterostructures
    D. Pierucci, H. Henck, C.H. Naylor, H. Sediri, E. Lhuillier, A. Balan, J.E. Rault, Y.J. Dappe, F. Bertran, P. Le Fevre, A.T. Charlie Johnson and A. Ouerghi
    Scientific Report 6, 26656 (2016)
  • Excitons in boron nitride single layer
    T. Galvani, F. Paleari, H. P. C. Miranda, A. Molina-Sánchez, L. Wirtz, S. Latil, H. Amara, and F. Ducastelle
    Phys. Rev. B 94, 125303 (2016) - also available as arXiv:1605.09581
  • Interplay between magnetism and energetics in Fe-Cr alloys from a predictive noncollinear magnetic tight-binding model
    R. Soulairol, C. Barreteau, C.-C. Fu
    Phys. Rev. B 94, 024427 (2016) - also available as arXiv:1603.07482
  • Magnetocrystalline anisotropy of Fe and Co slabs and clusters on SrTiO3 by first-principles
    D. Li, C. Barreteau, and A. Smogunov
    Phys. Rev. B 93, 144405 (2016) - also available as arXiv:1602.03141
  • Perfect spin filtering by symmetry in molecular junctions
    D. Li, Y.J. Dappe and A. Smogunov
    Phys. Rev. B 93, 201403(R) (2016)
  • Control of Molecule-Metal Interaction by Hydrogen Manipulation in an Organic Molecule
    V. D. Pham, V. Repain, C. Chacon, A. Bellec, Y. Girard, S. Rousset, A. Smogunov, Y.J. Dappe and J. Lagoute
    J. Phys. Chem. Lett. 7, 1416 (2016)
  • Nanowire-based thermoelectric ratchet in the hopping regime
    R. Bosisio, G. Fleury, J.-L. Pichard, and C. Gorini
    Phys. Rev. B 93, 165404 (2016) - also available as arXiv:1510.06551
  • Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy
    C. González, B. Biel and Y.J. Dappe
    Nanotechnology 27, 105702 (2016)
  • Theoretical study of carbon based tips for Scanning Tunnelling Microscopy
    C. González, E. Abad, Y.J. Dappe and J.C. Cuevas
    Nanotechnology 27, 105201 (2016)



  • S-Shaped Conformation of the Quaterthiophene Molecular Backbone in Two-Dimensional Bisterpyridine-Derivative Self-Assembled Nanoarchitecture
    Y. Kervella, E. Shilova, S. Latil, B. Jousselme, and F. Silly
    Langmuir 31, 13420 (2015)
  • Atomically Sharp Interface in an h-BN - epitaxial graphene van der Waals Heterostructure
    H. Sediri, D. Pierucci, M. Hajlaoui, H. Henck, G. Patriarche, Y.J. Dappe, S. Yuan, B. Toury, R. Belkhou, M.G. Silly, F. Sirotti, M. Boutchich & A. Ouerghi
    Scientific Report 5, 16465 (2015)
  • Tuning the work function of monolayer graphene on 4H-SiC(0001) with nitric acid
    F. Günes, H. Arezki, D. Pierucci, D. Alamarguy, J. Alvarez, J.-P. Kleider, Y. J. Dappe, A. Ouerghi and M. Boutchich
    Nanotechnology 26, 445702 (2015)
  • Pulling and Stretching a Molecular Wire to Tune its Conductance
    G. Reecht, H. Bulou, F. Scheurer, V. Speisser, F. Mathevet, C. González, Y. J. Dappe, and G. Schull
    J. Phys. Chem. Lett. 6, 2987 (2015) - also available as arXiv:1506.05653
  • Absorbing/emitting phonons with one dimensional MOSFETs
    R. Bosisio, C. Gorini, G. Fleury and J.-L. Pichard
    Physica E 74, 340 (2015) - also available as arXiv:1507.07315
  • Co adatoms on Cu surfaces: Ballistic conductance and Kondo temperature
    P. P. Baruselli, R. Requist, A. Smogunov, M. Fabrizio, and E. Tosatti
    Phys. Rev. B 92, 045119 (2015) - also available as arXiv:1507.00253
  • 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)
  • Valley polarization assisted spin polarization in two dimensions
    V. T. Renard, B. A. Piot, X. Waintal, G. Fleury, D. Cooper, Y. Niida, D. Tregurtha, A. Fujiwara, Y. Hirayama, K. Takashina
    Nature Commun. 6, 7230 (2015) - also available as arXiv:1506.01813
  • Symmetry-Derived Half-Metallicity in Atomic and Molecular Junctions
    A. Smogunov and Y. J. Dappe
    Nano Lett. 15, 3552 (2015)
  • C60 as an Atom Trap to Capture Co Adatoms
    P. Yang, D. Li, V. Repain, C. Chacon, Y. Girard, S. Rousset, A. Smogunov, Y. J. Dappe, C. Barreteau and J. Lagoute
    J. Phys. Chem. C 119, 6873 (2015)
  • Scanning gate microscopy of quantum contacts under parallel magnetic field: Beating patterns between spin-split transmission peaks or channel openings
    A. Kleshchonok, G. Fleury, J.-L. Pichard, and G. Lemarié
    Phys. Rev. B 91, 125416 (2015) - also available as arXiv:1407.7018
  • Using activated transport in parallel nanowires for energy harvesting and hot spot cooling
    R. Bosisio, C. Gorini, G. Fleury and J.-L. Pichard
    Phys. Rev. Applied 3, 054002 (2015) - also available as arXiv:1407.7020
  • Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene
    Y. J. Dappe, M. Andersen, R. Balog, L. Hornekaer and X. Bouju
    Phys. Rev. B 91, 045427 (2015)
  • Self-organized Metal - Semi-Conductor Epitaxial Graphene layer on Off-axis 4H-SiC(0001)
    D. Pierucci, H. Sediri, M. Hajlaoui, E. Velez-Fort, Y. J. Dappe, M. G. Silly, R. Belkhou, A. Shukla, F. Sirotti, N. Gogneau and A. Ouerghi
    Nano Research, 8, 1026 (2015)



  • Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: Tight-binding and first-principles studies
    D. Li, C. Barreteau, M. R. Castell, F. Silly, and A. Smogunov
    Phys. Rev. B 90, 205409 (2014) - also available as arXiv:1407.5830
  • Boron and nitrogen codoping effect on transport properties of carbon nanotubes
    R. Zoubkoff, F. Triozon, Y.-M. Niquet, and S. Latil
    Phys. Rev. B 90, 125418 (2014)
  • Divacancy superstructures in thermoelectric calcium-doped sodium cobaltate
    D. G. Porter, M. Roger, M. J. Gutmann, S. Uthayakumar, D. Prabhakaran, A. T. Boothroyd, M. S. Pandiyan, and J. P. Goff
    Phys. Rev. B 90, 054101(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, Y.J. Dappe, C. Barreteau, T. Mallah, and F. Silly
    Chem. Eur. J. 20, 13566 (2014)
  • Gate-modulated thermopower of disordered nanowires: II. Variable-Range Hopping Regime
    R. Bosisio, C. Gorini, G. Fleury, and J.-L. Pichard
    New J. Phys. 16, 095005 (2014) - also available as arXiv:1403.7475
  • Carbon tips for all-carbon single-molecule electronics
    Y. J. Dappe, C. González, and J. C. Cuevas
    Nanoscale 6, 6953 (2014)
  • Electronic properties of zero-layer graphene on 6H-SiC(0001) substrate decoupled by silicon intercalation
    M. G. Silly, G. Li, and Y. J. Dappe
    Surface and Interface Analysis (2014)
  • Electronic and structural properties of graphene-based metal-semiconducting heterostructures engineered by silicon intercalation
    M. G. Silly, M. D'Angelo, A. Besson, Y. J. Dappe, S. Kubsky, G. Li, F. Nicolas, D. Pierucci, and M. Thomasset
    Carbon 76, 27 (2014)
  • Imaging Molecular Orbitals of PTCDA on Graphene on Pt(111) : Electronic Structure by STM and First-Principles Calculations
    A. J. Martínez-Galera, N. Nicoara, J. I. Martínez, Y. J. Dappe, J. Ortega, and J. M. Gómez-Rodríguez
    J. Phys. Chem. C 118 (24), 12782 (2014)
  • Gate-modulated thermopower in disordered nanowires: I. Low temperature coherent regime
    R. Bosisio, G. Fleury, and J.-L. Pichard
    New J. Phys. 16, 035004 (2014) - also available as arXiv:1310.4923
  • Encapsulation of organic molecules in carbon nanotubes: role of the van der Waals interactions
    Y. J. Dappe
    Journal of Physics D: Applied Physics 47, 083001 (2014)
  • Electroluminescence of a Polythiophene Molecular Wire Suspended between a Metallic Surface and the Tip of a Scanning Tunneling Microscope
    G. Reecht, F. Scheurer, V. Speisser, Y. J. Dappe, F. Mathevet, and G. Schull
    Phys. Rev. Lett. 112, 047403 (2014), Editor's choice - also available as arXiv:1401.2322
  • Kondo conductance across the smallest spin 1/2 radical molecule
    R. Requist, S. Modesti, P. P. Baruselli, A. Smogunov, M. Fabrizio, and E. Tosatti
    PNAS 111, 69 (2014) - also available as arXiv:1312.7286


Period 2011-2013 (before the creation of the group)

  • Magnetic impurities in nanotubes: From density functional theory to Kondo many-body effects
    P. P. Baruselli, M. Fabrizio, A. Smogunov, R. Requist, and E. Tosatti
    Phys. Rev. B 88, 245426 (2013) - also available as arXiv:1401.1392
  • Translational diffusion of probe molecules under high pressure: A study by fluorescence recovery after photobleaching technique
    M. Bonetti and M. Roger
    Rev. Sci. Instrum. 84, 023904 (2013)
  • Shot noise and magnetism of Pt atomic chains: Accumulation of points at the boundary
    M. Kumar, O. Tal, R. H. M. Smit, A. Smogunov, E. Tosatti, and J. M. van Ruitenbeek
    Phys. Rev. B 88, 245431 (2013) - also available as arXiv:1401.3983
  • Interface states in CoFe2O4 spin-filter tunnel junctions
    P. V. Lukashev, J. D. Burton, A. Smogunov, J. P. Velev, and E. Y. Tsymbal
    Phys. Rev. B 88, 134430 (2013) - also available as arXiv:1308.3461
  • 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) - also available as arXiv:1309.4578
  • Effect of van der Waals forces on the stacking of coronenes encapsulated in a single-wall carbon nanotube and many-body excitation spectrum
    Y. J. Dappe and J. I. Martinez
    Carbon 54, 113 (2013) - also available as arXiv:1208.0214
  • Electronic and magnetic structure of the Cr(001) surface
    P. Habibi, C. Barreteau, and A. Smogunov
    J. Phys.: Condens. Matter 25, 146002 (2013)
  • Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate
    D. J. Voneshen, K. Refson, E. Borissenko, M. Krisch, A. Bosak, A. Piovano, E. Cemal, M. Enderle, M. J. Gutmann, M. Hoesch, M. Roger, L. Gannon, A. T. Boothroyd, S. Uthayakumar, D. G. Porter, and J. P. Goff
    Nature Materials 12, 1028 (2013)
  • Enhanced thermoelectric power in ionic liquids
    V. Zinovyeva, S. Nakamae, M. Bonetti, and M. Roger
    ChemElectroChem (2013)
  • Delay-time and thermopower distributions at the spectrum edges of a chaotic scatterer
    A. Abbout, G. Fleury, J.-L. Pichard, and K. Muttalib
    Phys. Rev. B 87, 115147 (2013) - also available as arXiv:1210.8170
  • Van der Waals interactions mediating the cohesion of fullerenes on graphene
    M. Švec, P. Merino, Y. J. Dappe, C. González, E. Abad, P. Jelínek, and J. A. Martín-Gago
    Phys. Rev. B 86, 121407 (2012)
  • Effect of oxygen adsorption on the local properties of epitaxial graphene on SiC (0001)
    C. Mathieu, B. Lalmi, T. O. Mentes, E. Pallecchi, A. Locatelli, S. Latil, R. Belkhou, and A. Ouerghi
    Phys. Rev. B 86, 035435 (2012) - also available as arXiv:1206.2474
  • Dynamical screening of the van der Waals interaction between graphene layers
    Y. J. Dappe, P.G. Bolcatto, J. Ortega, and F. Flores
    J. Phys.: Condens. Matter 24, 424208 (2012)
  • Anisotropic magnetic molecular dynamics of cobalt nanowires
    D. Beaujouan, P. Thibaudeau, and C. Barreteau
    Phys. Rev. B 86, 174409 (2012)
  • Magnetic and electronic properties of bulk and clusters of FePt L10
    C. Barreteau and D. 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 (2012)
  • On the Evolution of Pt Nanoparticles on Few-Layer Graphene Supports in the High-Temperature Range
    M. Simona Moldovan, H. Bulou, Y. J. Dappe, I. Janowska, D. Bégin, C. Pham-Huu, and O. Ersen
    J. Phys. Chem. C 116, 9274 (2012)
  • Thermal behavior of superparamagnetic cobalt nanodots explored by anisotropic magnetic molecular dynamics simulations
    D. Beaujouan, P. Thibaudeau, and C. Barreteau
    J. Appl. Phys. 111, 07D126 (2012)
  • Kondo Effect of Magnetic Impurities in Nanotubes
    P.-P. Baruselli, A. Smogunov, M. Fabrizio, and E. Tosatti
    Phys. Rev. Lett. 108, 206807 (2012) - also available as arXiv:1201.3301
  • Interaction of CO with an Au monatomic chain at different strains: Electronic structure and ballistic transport
    G. Sclauzero, A. Dal Corso, and A. Smogunov
    Phys. Rev. B 85, 165411 (2012) - also available as arXiv:1203.4712
  • Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: A density functional study
    G. Sclauzero, A. Dal Corso, and A. Smogunov
    Phys. Rev. B 85, 165412 (2012) - also available as arXiv:1203.4713
  • Effect of van der Waals interaction on energetics and transport properties of a single anthracene molecule adsorbed or confined inside a carbon nanotube
    L. Debbichi, Y. J. Dappe, and M. Alouani
    Phys. Rev. B 85, 045437 (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)
  • Role of the van der Waals forces in the ability of a double-walled carbon nanotube to accommodate a C60 molecule: The example of C60@(15,0)@(24,0)
    Y. J. Dappe and R. Scipioni
    Phys. Rev. B 84, 193409 (2011)
  • Electronic transport through single noble gas atoms
    L.A. Zotti, M. Bürkle, Y. J. Dappe, F. Pauly, and J. C. Cuevas
    Phys. Rev. B 84, 193404 (2011) - also available as arXiv:1110.6104
  • Charge injection through single and double carbon bonds
    G. Schull, Y. J. Dappe, C. González, H. Bulou, and R. Berndt
    Nano Lett. 11, 3142 (2011)
  • Ultrafast nonlinear optical properties of bundles of Carbon Nanotubes
    M. Gicquel-Guezo, Y. J. Dappe, P. Turban, A. Moreac, H. Nong, and S. Loualiche
    Carbon 49, 2971 (2011)
  • Atomic force microscope measurement and LCAO-S2+vdW calculations of contact length between a carbon nanotube and a graphene surface
    M. Seydou, Y. J. Dappe, S. Marsaudon, J. P. Aime, X. Bouju, and A. M. Bonnot
    Phys. Rev. B 83, 045410 (2011)
  • C6H6/Au(111) : Interface dipoles, band alignment, charging energy and van der Waals interaction
    E. Abad, Y. J. Dappe, J. I. Martinez, F. Flores, and J. Ortega
    J. Chem. Phys. 134, 044701 (2011)
  • Bending modes, elastic constants and mechanical stability of graphitic systems
    G. Savini, Y. J. Dappe, S. Oberg, J.-C. Charlier, M. I. Kastnelson, and A. Fasolino
    Carbon 49, 62 (2011) - also available as arXiv:1008.3639
  • Huge Seebeck coefficients in nonaqueous electrolytes
    M. Bonetti, S. Nakamae, M. Roger, and P. Guenoun
    J. Chem. Phys. 134, 114513 (2011) - also available as arXiv:1102.2425
  • Thermal enhancement of interference effects in quantum point contacts
    A. Abbout, G. Lemarié, and J.-L. Pichard
    Phys. Rev. Lett. 106, 156810 (2011) - also available as arXiv:1011.4559

PhD Theses completed in the group

PhD theses supervised by group members (before or after the creation of the group) are listed below.

#2168 - Màj : 07/09/2020


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