archives CP 9 : Physique, Chimie et propriétés des matériaux

Liste des publications des résultats scientifiques obtenus grâce aux moyens info rmatiques de l'IDRIS en 2001 à 2006 :

Année 2006

• P. CARREZ, P. CORDIER, D. MAINPRICE, A. TOMMASI
  Slip systems and plastic shear anisotropy in Mg2SiO4 ringwoodite: insights from numerical modelling
  European Journal of Mineralogy 18, 149-160 (2006) - Projet IDRIS 061685

• M. LAZZERI AND F. MAURI
  Nonadiabatic Kohn Anomaly in a Doped Graphene Monolayer.
  Physical Review Lett. vol. 97, 266407 (2006)- Projet IDRIS 061202
• D. CABARET, B. COUZINET, A.-M FLANK, J.-P. ITIE, P. LAGARDE AND A. POLIAN
  Ti K pre-edge in SrTiO3 under pressure: experiments and full-potential first-principles calculations.
  Proc. XAFS13 conference, Stanford (USA), juillet 2006. AIP Conference Proceedings vol. 882, 120, (2006)- Projet IDRIS 061202
• M. LAZZERI AND F. MAURI
  Nonadiabatic Kohn Anomaly in a Doped Graphene Monolayer.
  Physical Review Letters vol. 97, 266407 (2006)- Projet IDRIS 061202
• A.C. FERRARI, J.C. MEYER, V. SCARDACI, C. CASIRAGHI, M. LAZZERI, F. MAURI, S. PISCANEC, D. JIANG, K.S. NOVOSELOV AND A.K. GEIM
  Raman Spectrum of Graphene and Graphene layers.
  Physical Review Letters vol. 97, 187401 (2006) - Projet IDRIS 061202
• M. LAZZERI AND F. MAURI
  Coupled dynamics of electrons and phonons in metallic nanotubes: Current saturation from hot-phonon generation.
  Physical Review B vol. 73, 165419 (2006) - Projet IDRIS 061202
• M. LAZZERI, S. PISCANEC, F. MAURI, A.C. FERRARI AND J. ROBERTSON
  Phonon Linewidth and Electron-Phonon Coupling in Carbon Nanotubes.
  Physical Review B vol. 73, 155426 (2006) - Projet IDRIS 061202
• S. NEYERTZ, A. DOUANNE AND D. BROWN
  A molecular dynamics simulation study of surface effects on gas permeation in free-standing polyimide membranes
  Journal of Membrane Science, 280, 517-529 (2006) - Projet IDRIS 061042
• P. MONCEAU
  Critical behavior of the ferromagnetic q-state Potts model in fractal dimensions: Monte Carlo simulations on Sierpinski and Menger fractal structures.
  Phys. Rev. B 74, 094416, (Sept. 2006) - Projets IDRIS 0621186 et 0651818
• CH. ADESSI, S. ROCHE, X. BLASE
  Reduced backscattering in potassium doped nanotubes
  Phys. Rev. B 73, 125414 (2006) - Projet IDRIS 061408
• M.V. FERNANDEZ-SERRA, Ch ADESSI, X. BLASE
  Surface segregation and backscattering in doped silicon nanowires
  Phys. Rev. lett. 96, 166805 (2006) - Projet IDRIS 061408

Année 2005

• S. PISCANEC, F. MAURI, A.C. FERRARI, M. LAZZERI AND J. ROBERTSON
  Ab initio resonant Raman spectra of diamond-like carbons.
  Diamond and Related Materials vol. 14, 1078 (2005) - Projet IDRIS 051202
  
• M. LAZZERI, S. PISCANEC, F. MAURI, A.C. FERRARI AND J. ROBERTSON
  Electron Transport and Hot Phonons in Carbon Nanotubes
  Physical Review Letters vol. 95, 236802 (2005) - Projet IDRIS 051202< br>
• L. WIRZT, M. LAZZERI, F. MAURI AND A. RUBIO
  Raman spectra of BN-nanotubes: Ab-initio and bond-polrization model calculations.
  Physical Review B vol. 71, 241402(R) (2005) - Projet IDRIS 051202< br>
• S. BIERMANN, L. DE MEDICI and A. GEORGES
  Non-Fermi Liquid Behavior and Double-Exchange Physics in Orbital-Selective Mott Systems
  Phys. Rev. Lett. 95, 206401 (2005) - Projet IDRIS 051393
• L. DE MEDICI, A. GEORGES and S. BIERMANN
  Orbital-selective Mott transition in multiband systems: Slave-spin representation and dynamical mean-field theory
  Phys. Rev. B 72, 205124 (2005) - Projet IDRIS 051393
• F. LECHERMANN, S. BIERMANN and A. GEORGES
  Interorbital charge transfers and Fermi-surface deformations in strongly correlated metals: models, BaVS3 and NaxCoO2
  Progress of Theoretical Physics Supplement 160 233 (2005) - Projet IDRIS 051393
• F. LECHERMANN, S. BIERMANN and A. GEORGES
  Importance of Interorbital Charge Transfers for the Metal-to-Insulator Transition of BaVS3
  Phys. Rev. Lett. 94, 166402 (2005) - Projet IDRIS 051393
• D. CONNETABLE, G.-M. RIGNANESE, J.-C. CHARLIER AND X. BLASE
  Room Temperature Peierls Distortion in Small Diameter Nanotubes
  Phys. Rev. Lett. 94, 015503 (2005) - Projet IDRIS 041408

• S. BIERMANN, A. I. POTERYAEV, A. A. LICHTENSTEIN, A. GEORGES
  Dynamical Singlets and Correlation-Assisted Peierls Transition in VO2
  Phys. Rev. Lett. 94 026404 (2005) - Projet IDRSI 051393

• S. NEYERTZ, A. DOUANNE AND D.BROWN
  Effect of Interfacial Structure on Permeation Properties of Glassy Polymers
  Macromolecules,Vol. 38, No.24, p 10286-10298 (2005) - Projet IDRIS 051042
• M. GUPTA, R. GUPTA, D. J. SINGH
  Origin of the anomalous absence of hydride formation by ZrPd2
  Phys. Rev. Letters 95, 056403 (2005) - Projet IDRIS 05189
• M. GUPTA, D. J. SINGH, AND R.GUPTA
  Origin of the 20 electron structure of Mg3MnH7: density functional calculations
  Phys. Rev. B 71, 092107 (2005) - Projet IDRIS 05189

• B. EALET, J. GONIAKOWSKI and F. FINOCCHI
  Water dissociation on a defective MgO(100) surface: Role of divacancies
  Phys. Rev. B 69, 195413 (2004) - Projet IDRIS 960732

• T. GIARMACHI, S. BIERMANN, A. GEORGES, A. LICHTENSTEIN
  Dimensional crossover and deconfinement in Bechgaard salts
  J. Phys. IV France 114 (2004) - Projet IDRIS 031393

• E. PAVARINI, S. BIERMANN, A. POTERYAEV, A. LICHTENSTEIN, A. GEORGES, O. ANDERSEN
  Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites
  Phys. Rev. Lett. {\bf 92} 176403 (2004) - Projet IDRIS 031393

• M. COBIAN, V. ILAKOVAC, S. CARNIATO, N. CAPRON et G. BOUREAU R. HIRSCHL et J. HAFNER
  Density-functional study of the cycloaddition of acrylonitrile on the Si(100) surface
  J. Chem. Phys. 120 979 (2004) - Projet IDRIS 041126

• N. CARON et G. BOUREAU
  Density functional theory study of point defects in the Si-SiO2 system and in substoichiometric titanium dioxide TiO2-x
  International Journal of Quantum Chemistry volume 99, numero 5, pages 677-684 (2004) - Projet IDRIS 031126

• M. PROFETA, M. BENOIT, F. MAURI, AND C. J. PICKARD
  First-principles calculation of the O-17 NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory
  J. of the Am. Chem. Soc (2004) - Projet IDRIS 011004

• S. QUEYROY, F. MULLER-PLATHE AND D.BROWN
  Molecular Dynamics Simulations of Cellulose Oligomers: Conformational Analysis
  Macromolecular Theory & Simulations, 13, 427-440 (2004) - Projet IDRIS 1289

• S. QUEYROY, S.NEYERTZ, D. BROWN AND F. MULLER-PLATHE
  Preparing relaxed systems of amorphous polymers by multi-scale simulation: Application to cellulose
  Macromolecules, 37(19), 7338-7350 (2004) - Projet IDRIS 1289

• C. GERVAIS, M. PROFETA, V. LAFOND, C. BONHOMME, T. AZAIS, H. MUTIN, C. PICKARD, F. MAURI, F. BABONNEAU
  Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid.
  Magnetic Resonance in Chemistry 42(5), 445-452.(2004)- Projet IDRIS 011461

• C. GERVAIS, M. PROFETA, F. BABONNEAU, C. PICKARD, F. MAURI
  Ab Initio Calculations of NMR Parameters of Highly Coordinated Oxygen Sites in Aluminosilicates.
  Journal of Physical Chemistry B (2004), 108(35), 13249-13253. - Projet IDRIS 011461

• D. BARBIER, D. BROWN, A.-C. GRILLET AND S. NEYERTZ
  Interface between End-Functionalized PEO Oligomers and a Silica Nanoparticle Studied by Molecular Dynamics Simulations
  Macromolecules , 37 (12), 4695-4710, (2004) - Projet IDRIS 041042

• F. ARYASETIAWAN, M. IMADA, A. GEORGES, G. KOTLIAR, S. BIERMANN, A.I. LICHTENSTEIN
  Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
  Phys. Rev. B 70, 195104 (2004) - Projet IDRIS 041393

• F. ARYASETIAWAN, S. BIERMANN, A. GEORGES
  A First Principles Scheme for Calculating the Electronic Structure of Strongly Correlated Materials: GW+DMFT
  Correlation Spectroscopy of Surfaces, Thin Films, and Nanostructures", edited by J. Berakdar and J. Kirschner (Wiley-VCH), (2004) - Projet IDRIS 041393

• X. BLASE, CH. ADESSI, AND D. CONNETABLE
  Role of the Dopant in the Superconductivity of Diamond
  Phys. Rev. Lett. 93, 237004 (2004) - Projet IDRIS 041408

• X. BLASE, PH. GILLET, A. SAN MIGUEL AND P. MELINON
  Exceptional Ideal Strength of Carbon Clathrates
  Phys. Rev. Lett. 92, 215505 (2004) - Projet IDRIS 041408

• P. MONCEAU AND P. Y. HSIAO
  Direct evidence for weak universality on fractal structures
  Physica A, 331, 1, (2004) - Projet IDRIS 021186

• S. NEYERTZ, D.BROWN
  Influence of System Size in Molecular Dynamics Simulations of Gas Permeation in Glassy Polymers
  Macromolecules, Vol 37, No 26, p 10109-10122, (2004) - Projet IDRIS 041042
• S. V. HALILOV, D. J. SINGH, M. GUPTA AND R. GUPTA
  Stability and electronic structure of the complex KéPtCl6-structure hydrides D2MH6 (D=Mg, Ca, Sr; M=Fe, Ru, Os)
  Phys. Rev. B 70, 195117 (2004) - Projet IDRIS 04189
• Z. WU, R. E. COHEN, D. J. SINGH, R. P. GUPTA, AND M. GUPTA
  Weighted density approximation description of insulating YH3 and LaH3
  Phys; Rev. B 69, 085104 (2004) - Projet IDRIS 04189

Année 2003

• S. GALLEGO, P. WEINBERGER, L. SZUNYOGH, P.M. LEVY, C. SOMMERS
  Ab-initio description of damain walls in Permalloy: Energy of formation and resistivities
  Phys. Rev. B 68, 054406 ( 2003) - Projet IDRIS 034016

• A. VERNES, I. FRUHWIRTH, L. SZUNYOGH, C. SOMMERS, P. WEINBERGER
  A theoretical description of the magnetic reorientation transition in Fe/Au(100) in terms of ab-initio calculated Kerr properties
  Phys. Rev. B, manuscript in preparation (2003) - Projet IDRIS 034016

• A. VERNES, I. FRUHWIRTH, L. SZUNYOGH, C. SOMMERS, P. WEINBERGER
  Ab initio determination of off-normal Kerr properties in the systems Fe/Pd(100) and Co/Pd(100)
  Phys. Rev. B, manuscript in preparation (2003) - Projet IDRIS 034016

• Ph. SONNET, L. STAUFFER, A. SELLONI, A. DEVITA
  Influence of ad-dimers on the incorporation of carbon in the Si(001) surface
  Phys. Rev. B 67 233305 (Brief Reports) (2003) - Projet IDRIS 021151

• Ph. SONNET, L. STAUFFER, A. SELLONI, P.C. KELIRES
  Defect-mediated carbon incorpration in the Si(001) surface : role of stress and carbon-defect interactions
  Surface Science 544 277-284 (2003) - Projet IDRIS 021151

• F. VARNIK, L. BOCQUET, J.-L. BARRAT
  A study of the static yield stress in a binary Lennard-Jones glass
  J. Chem. Phys. (2003, in press) - Projet IDRIS 031668

• D. BROWN, P. MÉLÉ, S. MARCEAU, N. ALBÉROLA
  A Molecular Dynamics Study of a Model Nanoparticle Embedded in a Polymer Matrix
  Macromolecules, 36, 1395-1406, (2003) - Projet IDRIS 031289

• J.C. CRIVELLO and M. GUPTA
  Electronic Properties of LaNi_4.75 Sn_0.25 , LaNi_4.5 M_0.5 (M=Si,Ge,Sn), LaNi_4.5 Sn_0.5 H_5
  Journal of Alloys and Compounds, _356/,/_ 151 (2003) - Projet IDRIS 030189

• J.C. CRIVELLO and M. GUPTA
  Electronic Structure Study of the Properties of Hydrogen Storage Ni-Substituted LaNi_5 Intermetallic Compounds
  Proceedings of the First European Hydrogen Energy Conference, Grenoble, France, (2003) - Projet IDRIS 030189

• E. PINEL, D. BROWN, C. BAS, N. MERCIER, J. SANCHEZ, S. NEYERTZ
  Structure and dynamics of a series of copolyimides studied by molecular dynamics simulations - application to gas permeation
  Polyimides and High Performance Polymers, Eds M.J.M. Abadie et B. Sillion, LEMP/MAO, p 107-116 (2003) - Projet IDRIS 021042

• R. LOPEZ-SANDOVAL, G.M. PASTOR
  Electronic properties of the dimerized one-dimensional Hubbard model using lattice density-functional theory
  Phys. Rev. B 67, 035115 (2003) - Projet IDRIS 030902

• R. FELIX-MEDINA, J. DORANTES-DAVILLA, G.M. PASTOR
  Ground-state magnetic properties of Co$_N$ clusters deposited on Pd (111): spin moments, orbital moments, and magnetic anisotropy
  Phys. Rev. B 67, 094430 (2003) - Projet IDRIS 030902

• R. GUIRADO-LOPEZ, J. DORANTES-DAVILLA, G.M. PASTOR
  Orbital magnetism in transition-metal clusters: From Hund's rules to bulk quenching
  Phys. Rev. Lett. 90, 226402 (2003) - Projet IDRIS 030902

• S. DENNLER, J. MORILLO, G.M. PASTOR
  Calculation of magnetic and structural properties of small Co-Rh clusters
  Surf. Sci. 532-535, 334 (2003) - Projet IDRIS 030902

• N. DOUARCHE, F. CALVO, P.J. JENSEN, G.M. PASTOR
  Model simulations of ground-state and finite-temperature properties of disordered magnetic nanostructures
  Eur. Phys. J. D 24, 77 (2003) - Projet IDRIS 030902

• S. DENNLER, J.L. RICARDO-CHAVEZ, J. MORILLO, G.M. PASTOR
  Density-functional calculations on small bimetallic magnetic clusters
  Eur. Phys. J. D 24, 237 (2003) - Projet IDRIS 030902

• J. DORANTES-DAVILLA, H. DREYSSE, G.M. PASTOR
  Magnetic anisotropy of transition-metal interfaces from a local perspective: reorientation transitions and spin-canted phases in Pd capped Co films on Pd(111)
  Phys. Rev. Lett. 91, 197206 (2003) - Projet IDRIS 030902

• J. BASCHNAGEL, H. MEYER, F. VARNIK, S. METZGER, M. AICHELE, M. MULLER, K. BINDER
  Computer Simulations of Polymers close to Solid Interfaces: Some Selected Topics
  Interface Science 11, 159--173 (2003) - Projet IDRIS 031447

• H. MEYER
  Structure Formation and Chain-Folding in Supercooled Polymer Melts. Some Ideas from MD Simulations with a Coarse-Grained Model
  Chapter 10 in ``Polymer Crystallization: Observations, Concepts and Interpretations'' edited by J.-U. Sommer and G. Reiter, Lecture Notes in Physics Vol 606, Springer 2003, pp. 177--195 (2003) - Projet IDRIS 031447

• A.M. SAITTA, M.L. KLEIN
  Proton Tunneling in Fatty Acid/Soap Crystals?
  J. Chem. Phys. 118, 1 (2003) - Projet IDRIS 021387

• F. DECREMPS, F. DATCHI, A.M. SAITTA, A. POLIAN, S. PASCARELLI, A. DI SICCO, J.P. ITIÉ, F. BAUDELET
  Local structure of condensed zinc oxide
  Phys. Rev. B 68, 104101 (2003) - Projet IDRIS 021387

• Y. GAUTHIER, K. WANDELT, C. BECKER, G. TRÉGLIA, B. LEGRAND
  Unusual composition profile : a LEED study of Pt25Cu75(111)
  Surf.Sci. 527 71-79 (2003) - Projet IDRIS 950387

• R. KOLLER, Y. GAUTHIER, C. KLEIN, M. DE SANTIS, M. SCHMID, P. VARGA
  Structure and composition of Pt50Rh50(110). room temperature analysis of the (1x3) missing row reconstruction by X-rays
  STM, LEIS and LEED, Surf.Sci. 530 121-135 (2003) - Projet IDRIS 950387

• P.J. JENSEN, G.M. PASTOR
  Scaling behavior of the dipole-coupling energy in two-dimensional disordered magnetic nanostructures
  Phys. Rev. B 68, 184420 (2003) - Projet IDRIS 030902

• A. RAHMANI, M. BENOIT AND C. BENOIT
  Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study
  Phys. Rev. B, vol 68 , 184202 (2003) - Projet IDRIS 031004

• L. PERFETTI, A. GEORGES, S.FLORENS, S.BIERMANN, S. MITROVIC, H. BERGER, Y.TOMM, H.HOCHST, M.GRIONI
  Spectroscopic signatures of a bandwidth-controlled Mott transition at the surface of 1T-TaSe2
  Phys. Rev. Lett. 166401 (2003)- Projet IDRIS 031393

• S. BIERMANN, F. ARYASETIAWAN, A. GEORGES
  First principles approach to the electronic structure of correlated materials: combining the GW approximation and dynamical mean field theory
  Phys.Rev.Lett. 086402 (2003) - Projet IDRIS 031393

• T. PAGNIER, A. PASTUREL
  An ab initio study of WO3 under pressure up to 30 GPa
  J. Phys. : Condens. Matter 15(2003) 3121-3133 - Projet IDRIS 031585

• P. Y. HSIAO AND P. MONCEAU
  Scaling law of Wolff cluster surface energy
  Phys. Rev. B 67, 172 403, (2003) - Projet IDRIS 021186

• P. MONCEAU AND P. Y. HSIAO
  Cluster Monte-Carlo dynamics for the Ising model on fractal structures in dimensions between one and two
  Eur. Phys. Jour. B 32, 81 (2003) - Projet IDRIS 021186

• P. Y. HSIAO AND P. MONCEAU
  Critical behavior of the ferromagnetic Ising model on a Sierpinski carpet : Monte-Carlo renor malization group study
  Phys. Rev. B, 67, 064411 (2003) - Projet IDRIS 021186

• H. C. HERPER, L. SZUNYOGH, C. SOMMERS, P. WEINBERGER
  Perpendicular electric transport in Fe/X/Fe, heterostructures
  J. Appl. Phy., 49,10 (2002) - Projet IDRIS 034016

• H. C. HERPER, P. WEINBERGER, L. SZUNYOGH, C. SOMMERS
  Perpendicular transport in Fe/InP/Fe heterostructures
  J. Magn. Magn. Mater. 240, 180 - 182 (2002) - Projet IDRIS 034016

• C. BLAAS, L. SZUNYOGH, P. WEINBERGER, C. SOMMERS, P.M. LEVY, J. SHI
  Theoretical evaluation of magnetotransport properties in Co/Cu/Co-based spin valves
  Phys. Rev. B 65,134427 (2002) - Projet IDRIS 034016

• H. C. HERPER, P. WEINBERGER, L. SZUNYOGH, C. SOMMERS
  Interlayer exchange coupling and perpendicular electric transport in Fe/Si/Fe trilayers
  Phys. Rev. B 66, 064426/1-8 (2002) - Projet IDRIS 034016

• P. WEINBERGER, V. DRCHAL, J. KUDRNOVSKY, I. TUREK, H. HERPER, L. SZUNYOGH, C. SOMMERS
  Aspects of magnetotunneling drawn from ab-initio-type calculations
  Phil. Mag. B, 82,9,1027-1045 (2002) - Projet IDRIS 034016

• A. VERNES, P. WEINBERGER, P. MOHN, C. BLAAS, L. SZUNYOGH, C. SOMMERS, P.M. LEVY
  Magnetic properties, interface exchange coupling and electric transport in Fe/Cr/Fe tri-layers
  Phil. Mag. B 82, 85-104 (2002) - Projet IDRIS 034016

• H. C. HERPER, L. SZUNYOGH, C. SOMMERS, P. WEINBERGER
  Perpendicular electric transport in Fe/Ge/Fe, Fe/ZnSe/Fe and Fe/InP/Fe heterostructures
  J. Appl. Phys. 91, 8777 (2002) - Projet IDRIS 034016

• C. BLAAS, L. SZUNYOGH, P. WEINBERGER, C. SOMMERS, P.M. LEVY, J. SHI
  Theoretical evaluation of magnetotransport properties in Co/Cu/Co-based spin valves
  Phys. Rev. B 65, 134427/1-8 (2002) - Projet IDRIS 034016

• H. C. HERPER, P. WEINBERGER, L. SZUNYOGH, C. SOMMERS, P. ENTEL
  Ab initio study of electric transport and in-terlayer exchange coupling in Fe/Si/Fe systems
  Phase Transitions, Vol. 76, Nos. 4-5, pp. 523-532 (2002) - Projet IDRIS 034016

• Ph. SONNET, L. STAUFFER
  Comparison of carbon incorporation on the clean and hydrogenated Si(001) reconstructed surfaces
  Surface Science 507/510 87-91 (2002) - Projet IDRIS 011151

• Ph. SONNET, L. STAUFFER, A. SELLONI, A. DEVITA
  Energetics of substitutional carbon in hydrogenated Si(001)
  Phys. Rev. B 65 85322 (2002) - Projet IDRIS 011151

• D.J. SINGH, M. GUPTA and R. GUPTA
  First Principles Investigation of MnFe_2 O_4
  Physical Review B _65_, 064432 (2002) - Projet IDRIS 030189

• O. MICHALOWICZ, M. GUPTA and N. MICHEL
  Hydrogen Induced Modifications of the Electronic Structure of Intermetallic Compounds
  J. Alloys and Compounds_ 330-332_, 328-331 (2002) - Projet IDRIS 030189

• E. ORGAZ and M. GUPTA
  Electronic Structure of the New Manganese Ternary Hydride Mg_3 MnH_7
  J. Alloys and Compounds, _330-332_, 323-327 (2002) - Projet IDRIS 030189

• N. MICHEL, S. POULAT, P. MILLET, P. DANTZER, L. PRIESTER and M. GUPTA
  Thermodynamic, Microstructural and Electronic Properties of the ZrNi-H_2 System
  J. Alloys and Compounds, _330-332_, 280-286 (2002) - Projet IDRIS 030189

• D.J. SINGH, M. GUPTA and R. GUPTA
  Magnetism and Electronic Structure in ZnFe_2 O_4 and MnFe_2 O_4
  J. Appl. Phys., _91_, 7370 (2002) - Projet IDRIS 030189

• R. GUPTA and M. GUPTA
  Consequences of Helium Production from the Radioactive Decay of Tritium on the Properties of Palladium Tritide
  Physical Review B _66_, 014105 (2002) - Projet IDRIS 030189

• N. MICHEL, S. POULAT, P. DANTZER, L. PRIESTER and M. GUPTA
  Thermodynamic, Microstructural and Electronic Study of the ZrNi-H_2 System
  Journal de Physique IV, _12_, 183-192 (2002) - Projet IDRIS 030189

• M. GUPTA
  Metal Hydrides: Electronic Band Structure
  Encylopedia of Materials: Science and Technology-Updates, Article de Revue écrit à la demande des Editeurs Scientifiques, K.H.J. Buschow, R.W. Cahn, E.J. Kramer, S. Mahajan, Elsevier Science (2002) - Projet IDRIS 030189

• S. NEYERTZ, D. BROWN, A. DOUANNE, C. BAS, N.D. ALBÉROLA
  The molecular structure and dynamics of short oligomers of PMDA-ODA and BCDA-ODA polyimides in the absence and presence of water
  Journal of Physical Chemistry B, 106, 4617-4631 (2002) - Projet IDRIS 021042

• E. PINEL, D. BROWN, C. BAS, N. MERCIER, N.D. ALBÉROLA, S. NEYERTZ
  Chemical influence of the dianhydride and the diamine structure on a series of copolyimides studied by molecular dynamics simulations
  Macromolecules, 35, 10198-10209 (2002) - Projet IDRIS 021042

• F. DECREMPS, J. PELLICER-PORRES, A.M. SAITTA, J.-C. CHERVIN, A. POLIAN
  High-pressure Raman spectroscopy study of wurtzite ZnO
  Phys. Rev. B 65, 092101 (2002) - Projet IDRIS 011387

• F. DECREMPS, F. DATCHI, A.M. SAITTA, J.P. ITIÉ, A. POLIAN, F. BAUDELET, S. PASCARELLI
  Pressure dependence of the wurtzite ZnO structure
  High Press. Res. 22, 365 (2002) - Projet IDRIS 011387

• P. SCHIEFFER, C. KREMBEL, M.-C. HANF, G. GEWINNER, Y. GAUTHIER
  Inverted Mn monolayer on Ag(001)", Huge magnetovolume effect in an inverted Mn layer on Ag(001) studied by LEED
  Surf. Rev. and Letters 9, issue 3 (June), 1431-1436 (2002) - Projet IDRIS 950387

• P. SCHIEFFER, C. KREMBEL, M.-C. HANF, G. GEWINNER, Y. GAUTHIER
  Atomic structure of the Ag(001) c(2x2) Mn surface alloy
  Phys.Rev B, 65 235427 (2002) - Projet IDRIS 950387
  

• G.GONIAKOWSKI AND C. NOGUERA
  Microscopic mechanisms of stabilization of polar oxide surfaces : transition metals on the MgO(111) surface
  Physical Review B 66 (2002) 085417 - Projet IDRIS 960732

• CH. ADESSI AND M. DEVEL
  Field enhancement properties of nanotubes in a field emission set-up
  Phys. Rev. B 65, 075418 (2002) - Projet IDRIS 11149

• M. BENOIT, A. ROMERO AND D.MARX
  Re-assigning Hydrogen-Bond Centering in Dense Ice
  Phys. Rev. Letters, vol 89, p 145501 (2002) - Projet IDRIS 031004

• S. ISPAS, M. BENOIT, P. JUND AND R. JULLIEN
  Structural properties of glassy and liquid sodium tetrasilicate comparison between ab initio and classical molecular dynamics simulations
  J. Non-Cryst. Solids., vol 307-310 , p 946 (2002) - Projet IDRIS 031004

• M. BENOIT AND W. KOB
  The vibrational dynamics of vitreous silica: Classical force fields vs. first-principles
  Europhysics Letters, vol 60, p 269 (2002) - Projet IDRIS 031004

• P. MONCEAU AND P. Y. HSIAO
  Cluster Monte Carlo distributions in fractal dimension between two and three : Scalin g properties and dynamical aspects for the Ising model
  Phys. Rev. B 66, 104422, (2002)- Projet IDRIS 011186

• P. MONCEAU AND P. Y. HSIAO
  Anomalous dimension exponents on fractal structures for the Ising and three-state Potts model
  Phys. Lett. A 300, 687, (2002) - Projet 011186

• P.Y. HSIAO AND P. MONCEAU
  Critical behavior of the three-state Potts model on the Sierpinski carpet
  Phys. Rev B 65, 184427, (2002) - Projet 991186

© CNRS - IDRIS, 23/04/2012

Année 2001

• P. WEINBERGER, C. BLAAS, L. SZUNYOGH, C. SOMMERS, P. ENTEL
  Electronic structure and magnetic properties Ni/Fe perm alloy free surfaces
  Phys. Rev. B, 63 94 417 (2001) - Projet IDRIS 034016

• C. BLAAS, L. SZUNYOGH, P. WEINBERGER, C. SOMMERS, P.M. LEVY
  Electrical transport in bulk Ni_Fe alloys and related spin-valves
  Phys. Rev. B, 63,224408 (2001) - Projet IDRIS 034016

• P. WEINBERGER, L. SZUNYOGH, C. BLAAS, C. SOMMERS
  Perpendicular electric transport in Fe/Ge hetero-junctions
  Phys. Rev. 64 184429 (2001) - Projet IDRIS 034016

• P. WEINBERGER, L. SZUNYOGH, C. BLAAS, A. VERNES, U. PUSTOGOWA, C. SOMMERS, P .M. LEVY
  Magnetic properties, interlayer exchange coupling and electric transport in F e/Cr/Fe trilayers
  Phil Mag. B, in press (2001) - Projet IDRIS 034016

• H. C. HERPER, P. WEINBERGER, A. VERNES, L. SZUNYOGH, C. SOMMERS
  Perpendicular transport in Fe/ZnSe/Fe heterostructures
  Phys. Rev. B, 64, 184442 (2001) - Projet IDRIS 034016

• L. SIMON, M. STOFFEL, Ph. SONNET, L. KUBLER, L. STAUFFER, A. SELLONI, A. DEV ITA, R. CAR, C. PIRRI, G. GARREAU, D. AUBEL, J.L. BISCHOFF
  Atomic structure of carbon-induced Si(001)c(4x4) reconstruction as a Si-Si ho modimer and C-Si heterodimer network
  Phys. Rev. B 64 35306 (2001) - Projet IDRIS 001151

• D.J. SINGH, M. GUPTA and R. GUPTA
  On the Density Functional Description of Spinel ZnFe_2 O_4
  Physical Review B _63_, 205102 (2001) - Projet IDRIS 030189

• S. NEYERTZ, D. BROWN
  Preparation of bulk melt chain configurations of polycyclic polymers
  J. Chem. Phys. 115(2), 708-717 (2001) - Projet IDRIS 011041

• V. KHAVRYUTCHENKO, J. GARAPON, B. POUMELLEC
  Structure simulation of silica glasses: approach to CVD
  Modelling and Simulation in Materials Science and Engineering. 9 465-48 (2001) -Projet IDRIS 981097

• E. BALAN, A.M. SAITTA, F. MAURI, G. CALAS
  First-principles modeling of the infrared spectrum of kaolinite
  Am. Mineral. 86, 1321 (2001) - Projet IDRIS 011387

• W. VERSICH, C. MOTTET AND J. GONIAKOWSKI
  Theoritical study of the atomic structure of Pd nanocluster deposited on a Mg O(100) surface
  Physiscal Review B 65 (2001) 245411 - Projet IDRIS 960732

• L. GIORDANO, J. GONIAKOWSKI AND J. PACCHIONI
  Characteristics of Pd adsorption on the MgO(100) surface : role of oxygen vac ancies
  Physiscal Review B 64 (2001) 075417 - Projet IDRIS 960732

• F. FINOCCHI AND J. GONIAKOWSKI
  Interactions of a water molecule with the oxygen vacancy on the MgO(100) surf ace
  Physiscal Review B 64 (2001) 125426 - Projet IDRIS 960732

• CH. ADESSI AND M. DEVEL
  Discernability criterion in Fresnel projection microscopy
  J. Elec. Mic. 50 (2), 97-100 (2001) - Projet IDRIS 991216

• M. BENOIT, S. ISPAS AND M.E. TUCKERMAN
  Structural properties of molten silicates from ab initio molecular-dynamics s imulations: comparison between CaO-Al2O3-SiO2 and SiO2
  Phys. Rev. B., vol 64 , p 224205 (2001) - Projet IDRIS 031004

• S. ISPAS, M. BENOIT, P. JUND AND R. JULLIEN
  Structural and electronic properties of a sodium tetrasilicate glass from cla ssical and ab initio molecular dynamics simulations
  Phys. Rev. B., vol 64 , p 214206 (2001) - Projet IDRIS 031004

© CNRS - IDRIS, 23/04/2012