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Institut de minéralogie, de physique des matériaux et de cosmochimie
UMR 7590 - UPMC/CNRS/IRD/MNHN

Publications

2017

Aufort J., Ségalen L., Gervais C., Paulatto L., Blanchard M., Balan E.. Site-specific equilibrium isotopic fractionation of oxygen, carbon and calcium in apatite.GEOCHIMICA ET COSMOCHIMICA ACTA 219, 57-73 (2017)

Bianco R., Errea I., Paulatto L., Calandra M., Mauri F., Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: Theory and stochastic implementation. PHYSICAL REVIEW B 96, 014111 (2017)

Bouldi N., Brouder Ch., Gauge invariance and relativistic effects in X-ray absorption and scattering by solids, EURO. PHYS. J. B (in press)  (2017)

Bouldi N., Vollmers N. J., Delpy-Laplanche C. G., Joly Y., Juhin A., Sainctavit Ph., Brouder Ch., Calandra M., Paulatto L., Mauri F., Gerstmann U., X-ray magnetic and natural circular dichroism from first principles: Calculation of K- and L1-edge spectra. PHYSICAL REVIEW B  96 085123 (2017)

Brouder Ch., Dang N. V., Laurent-Gengoux C., Rejzner K., Properties of field functionals and characterization of local functionals, J. Math. Phys. (accepted) (2017)

Campi D., Paulatto L., Fugallo G., Mauri F., Bernasconi M., First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5, PHYSICAL REVIEW B 95, 024311 (2017)

Ducher M., Pietrucci F., Balan E., Ferlat G., Paulatto L., Blanchard M., Van der Waals contribution to the relative stability of aqueous Zn (2+) coordination states., JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 3340 (2017)

P Giannozzi, et.al. Advanced capabilities for materials modelling with Quantum ESPRESSO. JOURNAL OF PHYSICS: CONDENSED MATTER 29, 465901 (2017)

Hellgren M., Baima J., Bianco R., Calandra M., Mauri F., and Wirtz L. Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2, PHYSICAL REVIEW LETTERS 119, 176401 (2017)

Nemausat R., Gervais C., Brouder C., Trcera N., Bordage A., Coelho-Diogo C., Florian P., Rakhmatullin A., Errea I., Paulatto L., Lazzeri M. and Cabaret D., Temperature dependence of X-ray absorption and nuclear magnetic resonance spectra: probing quantum vibrations of light elements in oxides. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 6246–6256 (2017)

Mouhat F., Sorella S., Vuilleumier R., Marco Saitta A,, and Casula M., Fully quantum description of the Zundel ion: combining variational quantum Monte Carlo with path integral Langevin dynamics. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 13, 2400 (2017)

Pamuk B., Baima J., Mauri F. and Calandra M., Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles. PHYSICAL REVIEW B 95, 75422 (2017)

Radtke G., Taverna D., Lazzeri M., and Balan B., First-Principles Vibrational Electron Energy Loss Spectroscopy of β-Guanine, PHYSICAL REVIEW LETTERS 119, 027402 (2017)

Vaccarelli O., Rousse G., Saúl A., and Radtke G., Magnetic dimerization in the frustrated spin ladder Li2Cu2O(SO4)2, PHYSICAL REVIEW B 95, 75422 (2017)

2016

Aufort J., Segalen L., Gervais C., Brouder C. and Balan E., Modeling the attenuated total reflectance infrared (ATR-FTIR) spectrum of apatite. PHYSICS AND CHEMISTRY OF MINERALS 43, 615–626 (2016)

Borinaga M., Errea I., Calandra M., Mauri F. and Bergara A., Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability. PHYSICAL REVIEW B 93, 174308 (2016)

Borinaga M., Riego P., Leonardo A., Calandra M., Mauri F., Bergara A. and Errea I., Anharmonic enhancement of superconductivity in metallic molecular Cmca-4 hydrogen at high pressure: a first-principles study. JOURNAL OF PHYSICS-CONDENSED MATTER 28, 494001 (2016)

Brouder C., Dang N. V. and Helein F., Continuity of the fundamental operations on distributions having a specified wave front set (with a counterexample by Semyon Alesker). STUDIA MATHEMATICA 232, 201–226 (2016)

Brumme T., Calandra M. and Mauri F., Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect. PHYSICAL REVIEW B 93, 81407 (2016)

Busemeyer B., Dagrada M., Sorella S., Casula M. and Wagner L. K. Competing collinear magnetic structures in superconducting FeSe by first-principles quantum Monte Carlo calculations. PHYSICAL REVIEW B 94, 35108 (2016)

Colonna N., Hellgren M. and de Gironcoli S., Molecular bonding with the RPAx: From weak dispersion forces to strong correlation. PHYSICAL REVIEW B 93, 195108 (2016)

Dagrada M., Karakuzu S., Vildosola V. L., Casula M. and Sorella S., Exact special twist method for quantum Monte Carlo simulations. PHYSICAL REVIEW B 94, 245108 (2016)

Decremps F., Morard G., Garbarino G. and Casula M., Polyamorphism of a Ce-based bulk metallic glass by high-pressure and high-temperature density measurements. PHYSICAL REVIEW B 93, 54209 (2016)

Ducher M., Blanchard M., Vantelon D., Nemausat R. and Cabaret D., Probing the local environment of substitutional Al in goethite using X-ray absorption spectroscopy and first-principles calculations. PHYSICS AND CHEMISTRY OF MINERALS 43, 217–227 (2016)

Errea I., Calandra M., Pickard C. J., Nelson J. R., Needs R. J., Li Y., Liu H., Zhang Y., Ma Y. and Mauri F., Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system. NATURE 532, 81 (2016)

Lejaeghere K., Bihlmayer G., Bjoerkman T., Blaha P., Bluegel S., Blum V., Caliste D., Castelli I. E., Clark S. J., Dal Corso A., de Gironcoli S., Deutsch T., Dewhurst J. K., Di Marco I., Draxl C., Dulak M., Eriksson O., Flores-Livas J. A., Garrity K. F., Genovese L., Giannozzi P., Giantomassi M., Goedecker S., Gonze X., Granaes O., Gross E. K. U., Gulans A., Gygi F., Hamann D. R., Hasnip P. J., Holzwarth N. A. W., Iusan D., Jochym D. B., Jollet F., Jones D., Kresse G., Koepernik K., Kuecuekbenli E., Kvashnin Y. O., Locht I. L. M., Lubeck S., Marsman M., Marzari N., Nitzsche U., Nordstrom L., Ozaki T., Paulatto L., Pickard C. J., Poelmans W., Probert M. I. J., Refson K., Richter M., Rignanese G.-M., Saha S., Scheffler M., Schlipf M., Schwarz K., Sharma S., Tavazza F., Thunstroem P., Tkatchenko A., Torrent M., Vanderbilt D., van Setten M. J., Van Speybroeck V., Wills J. M., Yates J. R., Zhang G.-X. and Cottenier S., Reproducibility in density functional theory calculations of solids. SCIENCE 351, aad3000 (2016)

Li Y., Wang L., Liu H., Zhang Y., Hao J., Pickard C. J., Nelson J. R., Needs R. J., Li W., Huang Y., Errea I., Calandra M., Mauri F. and Ma Y. Dissociation products and structures of solid H2S at strong compression. PHYSICAL REVIEW B 93, 20103 (2016)

Markov M., Sjakste J., Fugallo G., Paulatto L., Lazzeri M., Mauri F. and Vast N. Nanoscale mechanisms for the reduction of heat transport in bismuth. PHYSICAL REVIEW B 93, 64301 (2016)

Pamuk B., Baima J., Dovesi R., Calandra M. and Mauri F., Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of LixZrNCl. PHYSICAL REVIEW B 94, 35101 (2016)

Pierucci D., Brumme T., Girard J.-C., Calandra M., Silly M. G., Sirotti F., Barbier A., Mauri F. and Ouerghi A., Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer. SCIENTIFIC REPORTS 6, 33487 (2016)

Santos-Cottin D., Casula M., Lantz G., Klein Y., Petaccia L., Le Fevre P., Bertran F., Papalazarou E., Marsi M. and Gauzzi A., Rashba coupling amplification by a staggered crystal field. NATURE COMMUNICATIONS 7, 11258 (2016)

Santos-Cottin D., Gauzzi A., Verseils M., Baptiste B., Feve G., Freulon V., Placais B., Casula M. and Klein Y. Anomalous metallic state in quasi-two-dimensional BaNiS2. PHYSICAL REVIEW B 93, 125120 (2016)

Sohier T., Calandra M. and Mauri F. Two-dimensional Frohlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations. PHYSICAL REVIEW B 94, 85415 (2016)

Tanimura H., Kanasaki J. ’ichi, Tanimura K., Sjakste J., Vast N., Calandra M. and Mauri F. Formation of hot-electron ensembles quasiequilibrated in momentum space by ultrafast momentum scattering of highly excited hot electrons photoinjected into the Gamma valley of GaAs. PHYSICAL REVIEW B 93, 161203 (2016)

Vercamer V., Hunault M. O. J. Y., Lelong G., Haverkort M. W., Calas G., Arai Y., Hijiya H., Paulatto L., Brouder C., Arrio M.-A. and Juhin A. Calculation of optical and K pre-edge absorption spectra for ferrous iron of distorted sites in oxide crystals. PHYSICAL REVIEW B 94, 245115 (2016)

Verger L., Dargaud O., Rousse G., Rozsalyi E., Juhin A., Cabaret D., Cotte M., Glatzel P. and Cormier L. Spectroscopic properties of Cr3+ in the spinel solid solution ZnAl2-xCrxO4. PHYSICS AND CHEMISTRY OF MINERALS 43, 33–42 (2016)

Werner P. and Casula M. Dynamical screening in correlated electron systems-from lattice models to realistic materials. JOURNAL OF PHYSICS-CONDENSED MATTER 28, 383001 (2016)

2015

Bianco R., Calandra M. and Mauri F. Electronic and vibrational properties of TiSe2 in the charge-density-wave phase from first principles. PHYSICAL REVIEW B 92, 94107 (2015)

Blanchard M., Dauphas N., Hu M. Y., Roskosz M., Alp E. E., Golden D. C., Sio C. K., Tissot F. L. H., Zhao J., Gao L., Morris R. V., Fornace M., Floris A., Lazzeri M. and Balan E. Reduced partition function ratios of iron and oxygen in goethite. GEOCHIMICA ET COSMOCHIMICA ACTA 151, 19–33 (2015)

Brumme T., Calandra M. and Mauri F. First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity. PHYSICAL REVIEW B 91, 155436 (2015)

Calandra M. 2D MATERIALS Charge density waves go nano. NATURE NANOTECHNOLOGY 10, 737–738 (2015)

Calandra M., Zoccante P. and Mauri F. Universal Increase in the Superconducting Critical Temperature of Two-Dimensional Semiconductors at Low Doping by the Electron-Electron Interaction. PHYSICAL REVIEW LETTERS 114, 77001 (2015)

Cepellotti A., Fugallo G., Paulatto L., Lazzeri M., Mauri F. and Marzari N. Phonon hydrodynamics in two-dimensional materials. NATURE COMMUNICATIONS 6, 6400 (2015)

Cifra M., Brouder C., Nerudova M. and Kucera O. Biophotons, coherence and photocount statistics: A critical review. JOURNAL OF LUMINESCENCE 164, 38–51 (2015)

Devaux N., Casula M., Decremps F. and Sorella S. Electronic origin of the volume collapse in cerium. PHYSICAL REVIEW B 91, 81101 (2015)

Dupuy N., Bouaouli S., Mauri F., Sorella S. and Casula M. Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz. JOURNAL OF CHEMICAL PHYSICS 142, 214109 (2015)

Errea I., Calandra M., Pickard C. J., Nelson J., Needs R. J., Li Y., Liu H., Zhang Y., Ma Y. and Mauri F. High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor. PHYSICAL REVIEW LETTERS 114, 157004 (2015)

Hay H., Ferlat G., Casula M., Seitsonen A. P. and Mauri F. Dispersion effects in SiO2 polymorphs: An ab initio study. PHYSICAL REVIEW B 92, 144111 (2015)

Hellgren M., Caruso F., Rohr D. R., Ren X., Rubio A., Scheffler M. and Rinke P. Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation. PHYSICAL REVIEW B 91, 165110 (2015)

Kane G., Lazzeri M. and Mauri F. High-field transport in graphene: the impact of Zener tunneling. JOURNAL OF PHYSICS-CONDENSED MATTER 27, 164205 (2015)

Laporte S., Finocchi F., Paulatto L., Blanchard M., Balan E., Guyot F. and Saitta A. M. Strong electric fields at a prototypical oxide/water interface probed by ab initio molecular dynamics: MgO(001). PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17, 20382–20390 (2015)

Leroux M., Errea I., Le Tacon M., Souliou S.-M., Garbarino G., Cario L., Bosak A., Mauri F., Calandra M. and Rodiere P. Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe2 under pressure. PHYSICAL REVIEW B 92, 140303 (2015)

Nemausat R., Cabaret D., Gervais C., Brouder C., Trcera N., Bordage A., Errea I. and Mauri F. Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies. PHYSICAL REVIEW B 92, 144310 (2015)

Neumann C., Reichardt S., Venezuela P., Droegeler M., Banszerus L., Schmitz M., Watanabe K., Taniguchi T., Mauri F., Beschoten B., Rotkin S. V. and Stampfer C. Raman spectroscopy as probe of nanometre-scale strain variations in graphene. NATURE COMMUNICATIONS 6, 8429 (2015)

Paulatto L., Errea I., Calandra M. and Mauri F. First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides. PHYSICAL REVIEW B 91, 54304 (2015)

Pierucci D., Sediri H., Hajlaoui M., Girard J.-C., Brumme T., Calandra M., Velez-Fort E., Patriarche G., Silly M. G., Ferro G., Souliere V., Marangolo M., Sirotti F., Mauri F. and Ouerghi A. Evidence for Flat Bands near the Fermi Level in Epitaxial Rhombohedral Multilayer Graphene. ACS NANO 9, 5432–5439 (2015)

Pinilla C., Blanchard M., Balan E., Natarajan S. K., Vuilleumier R. and Mauri F. Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics. GEOCHIMICA ET COSMOCHIMICA ACTA 163, 126–139 (2015)

Pinilla C., Blanchard M., Balan E., Natarajan S. K., Vuilleumier R. and Mauri F. Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics. GEOCHIMICA ET COSMOCHIMICA ACTA 167, 313–314 (2015)

Sjakste J., Vast N., Calandra M. and Mauri F. Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs. PHYSICAL REVIEW B 92, 54307 (2015)

Sohier T., Calandra M. and Mauri F. Density-functional calculation of static screening in two-dimensional materials: The long-wavelength dielectric function of graphene. PHYSICAL REVIEW B 91, 165428 (2015)

Sorella S., Devaux N., Dagrada M., Mazzola G. and Casula M. Geminal embedding scheme for optimal atomic basis set construction in correlated calculations. JOURNAL OF CHEMICAL PHYSICS 143, 244112 (2015)

Vanko G., Bordage A., Papai M., Haldrup K., Glatzel P., March A. M., Doumy G., Britz A., Galler A., Assefa T., Cabaret D., Juhin A., van Driel T. B., Kjaer K. S., Dohn A., Moller K. B., Lemke H. T., Gallo E., Rovezzi M., Nemeth Z., Rozsalyi E., Rozgonyi T., Uhlig J., Sundstrom V., Nielsen M. M., Young L., Southworth S. H., Bressler C. and Gawelda W. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+). JOURNAL OF PHYSICAL CHEMISTRY C 119, 5888–5902 (2015)

2014

Balan E., Blanchard M., Lazzeri M. and Ingrin J. Contribution of interstitial OH groups to the incorporation of water in forsterite. PHYSICS AND CHEMISTRY OF MINERALS 41, 105–114 (2014)

Balan E., Blanchard M., Pinilla C. and Lazzeri M. First-principles modeling of sulfate incorporation and S-34/S-32 isotopic fractionation in different calcium carbonates. CHEMICAL GEOLOGY 374, 84–91 (2014)

Berger J. A., Romaniello P., Tandetzky F., Mendoza B. S., Brouder C. and Reining L. Solution to the many-body problem in one point. NEW JOURNAL OF PHYSICS 16, 113025 (2014)

Blanchard M., Balan E., Giura P., Beneut K., Yi H., Morin G., Pinilla C., Lazzeri M. and Floris A. Infrared spectroscopic properties of goethite: anharmonic broadening, long-range electrostatic effects and Al substitution. PHYSICS AND CHEMISTRY OF MINERALS 41, 289–302 (2014)

Brouder C., Dang N. V. and Helein F. A smooth introduction to the wavefront set. JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL 47, 443001 (2014)

Brumme T., Calandra M. and Mauri F. Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration. PHYSICAL REVIEW B 89, 245406 (2014)

Calandra M. and Mauri F. Comment on “Charge-Density Wave and Superconducting Dome in TiSe2 from Electron-Phonon Interaction" Reply. PHYSICAL REVIEW LETTERS 112, 49702 (2014)

Dabrowski Y. and Brouder C. Functional Properties of Hörmander’s Space of Distributions Having a Specified Wavefront Set. COMMUNICATIONS IN MATHEMATICAL PHYSICS 332, 1345–1380 (2014)

Dagrada M., Casula M., Saitta A. M., Sorella S. and Mauri F. Quantum Monte Carlo Study of the Protonated Water Dimer. JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10, 1980–1993 (2014)

Errea I., Calandra M. and Mauri F. Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides. PHYSICAL REVIEW B 89, 64302 (2014)

Errea I., Calandra M. and Mauri F. Huge anharmonic effects in superconducting hydrides and transition metal dichalcogenides. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 251, 2556–2562 (2014)

Fugallo G., Cepellotti A., Paulatto L., Lazzeri M., Marzari N. and Mauri F. Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths. NANO LETTERS 14, 6109–6114 (2014)

Gauzzi A., Sellam A., Rousse G., Klein Y., Taverna D., Giura P., Calandra M., Loupias G., Gozzo F., Gilioli E., Bolzoni F., Allodi G., De Renzi R., Calestani G. L. and Roy P. Possible phase separation and weak localization in the absence of a charge-density wave in single-phase 1T-VS2. PHYSICAL REVIEW B 89, 235125 (2014)

Giovannetti G., Casula M., Werner P., Mauri F. and Capone M. Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K-3 picene. PHYSICAL REVIEW B 90, 115435 (2014)

Goulon J., Brouder C., Rogalev A., Goujon G. and Wilhelm F. Non-linear magnetization dynamics probed with X-rays: 1. Broken cylindrical symmetry of uniform modes. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 366, 1–23 (2014)

Herziger F., Calandra M., Gava P., May P., Lazzeri M., Mauri F. and Maultzsch J. Two-Dimensional Analysis of the Double-Resonant 2D Raman Mode in Bilayer Graphene. PHYSICAL REVIEW LETTERS 113, 187401 (2014)

Joly Y., Tanaka Y., Cabaret D. and Collins S. P. Chirality, birefringence, and polarization effects in alpha-quartz studied by resonant elastic x-ray scattering. PHYSICAL REVIEW B 89, 224108 (2014)

Juhin A., Brouder C. and de Groot F. Angular dependence of resonant inelastic x-ray scattering: a spherical tensor expansion. CENTRAL EUROPEAN JOURNAL OF PHYSICS 12, 323–340 (2014)

Lelong G., Radtke G., Cormier L., Bricha H., Rueff J.-P., Ablett J. M., Cabaret D., Gelebart F. and Shukla A.  Detecting Non-bridging Oxygens: Non-Resonant Inelastic X-ray Scattering in Crystalline Lithium Borates. INORGANIC CHEMISTRY 53, 10903–10908 (2014)

Mafra D. L., Gaya P., Malard L. M., Borges R. S., Silva G. G., Leon J. A., Plentz F., Mauri F. and Pimenta M. A. Characterizing intrinsic charges in top gated bilayer graphene devices by Raman spectroscopy (vol 50, pg 3435, 2012). CARBON 72, 433. (2014)

Park C.-H., Bonini N., Sohier T., Samsonidze G., Kozinsky B., Calandra M., Mauri F. and Marzari N. Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene. NANO LETTERS 14, 1113–1119 (2014)

Pinilla C., Blanchard M., Balan E., Ferlat G., Vuilleumier R. and Mauri F. Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics. GEOCHIMICA ET COSMOCHIMICA ACTA 135, 203–216 (2014)

van Roekeghem A., Ayral T., Tomczak J. M., Casula M., Xu N., Ding H., Ferrero M., Parcollet O., Jiang H. and Biermann S. Dynamical Correlations and Screened Exchange on the Experimental Bench: Spectral Properties of the Cobalt Pnictide BaCo2As2. PHYSICAL REVIEW LETTERS 113, 266403 (2014)

Sohier T., Calandra M., Park C.-H., Bonini N., Marzari N. and Mauri F. Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation. PHYSICAL REVIEW B 90, 125414 (2014)

Tomczak J. M., Casula M., Miyake T. and Biermann S. Asymmetry in band widening and quasiparticle lifetimes in SrVO3: Competition between screened exchange and local correlations from combined GW and dynamical mean-field theory GW plus DMFT. PHYSICAL REVIEW B 90, 165138 (2014)

Yi H., Balan E., Gervais C., Segalen L., Blanchard M. and Lazzeri M. Theoretical study of the local charge compensation and spectroscopic properties of B-type carbonate defects in apatite. PHYSICS AND CHEMISTRY OF MINERALS 41, 347–359 (2014)

Colonna N., Hellgren M. and de Gironcoli S. Correlation energy within exact-exchange adiabatic connection fluctuation-dissipation theory: Systematic development and simple approximations. PHYSICAL REVIEW B 90, 125150 (2014)

Eich F. G. and Hellgren M. Derivative discontinuity and exchange-correlation potential of meta-GGAs in density-functional theory. JOURNAL OF CHEMICAL PHYSICS 141, 224107 (2014)

2013

Alvarez E., Marquez A. G., Devic T., Steunou N., Serre C., Bonhomme C., Gervais C., Izquierdo-Barba I., Vallet-Regi M., Laurencin D., Mauri F. and Horcajada P. A biocompatible calcium bisphosphonate coordination polymer: towards a metal-linker synergistic therapeutic effect? CRYSTENGCOMM 15, 9899–9905 (2013)

d’Astuto M., Yamada I., Giura P., Paulatto L., Gauzzi A., Hoesch M., Krisch M., Azuma M. and Takano M. Phonon anomalies and lattice dynamics in the superconducting oxychlorides Ca2-xCuO2Cl2. PHYSICAL REVIEW B 88, 14522 (2013)

Boukhicha M., Calandra M., Measson M.-A., Lancry O. and Shukla A. Anharmonic phonons in few-layer MoS2: Raman spectroscopy of ultralow energy compression and shear modes. PHYSICAL REVIEW B 87, 195316 (2013)

Brouet V., Lin P.-H., Texier Y., Bobroff J., Taleb-Ibrahimi A., Le Fevre P., Bertran F., Casula M., Werner P., Biermann S., Rullier-Albenque F., Forget A. and Colson D. Large Temperature Dependence of the Number of Carriers in Co-Doped BaFe2As2. PHYSICAL REVIEW LETTERS 110, 167002 (2013)

Bunau O. and Calandra M. Projector augmented wave calculation of x-ray absorption spectra at the L-2,L-3 edges. PHYSICAL REVIEW B 87, 205105 (2013)

Cabaret D., Emery N., Bellin C., Herold C., Lagrange P., Wilhelm F., Rogalev A. and Loupias G. Nature of empty states in superconducting CaC6 and related Li-Ca ternary graphite intercalation compounds using polarized x-ray absorption near-edge structure at the Ca K edge. PHYSICAL REVIEW B 87, 75108 (2013)

Cabaret D., Rossano S. and Trcera N. Comment on “Femtosecond laser- induced modification of potassium-magnesium silicate glasses: An analysis of structural changes by near edge x-ray absorption spectroscopy” [Appl. Phys. Lett. 100, 224101 (2012)]. APPLIED PHYSICS LETTERS 102, 196101 (2013)

Caruso F., Rohr D. R., Hellgren M., Ren X., Rinke P., Rubio A. and Scheffler M. Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. PHYSICAL REVIEW LETTERS 110, 146403 (2013)

Calandra M. Chemically exfoliated single-layer MoS2: Stability, lattice dynamics, and catalytic adsorption from first principles. PHYSICAL REVIEW B 88, 245428 (2013)

Casula M. and Sorella S. Improper s-wave symmetry of the electronic pairing in iron-based superconductors by first-principles calculations. PHYSICAL REVIEW B 88, 155125 (2013)

Eckmann A., Park J., Yang H., Elias D., Mayorov A. S., Yu G., Jalil R., Novoselov K. S., Gorbachev R. V., Lazzeri M., Geim A. K. and Casiraghi C. Raman Fingerprint of Aligned Graphene/h-BN Superlattices. NANO LETTERS 13, 5242–5246 (2013)

Errea I., Calandra M. and Mauri F. First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds. PHYSICAL REVIEW LETTERS 111, 177002 (2013)

Fugallo G., Lazzeri M., Paulatto L. and Mauri F. Ab initio variational approach for evaluating lattice thermal conductivity. PHYSICAL REVIEW B 88, 45430 (2013)

Hellgren M. and Gross E. K. U. Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms. PHYSICAL REVIEW A 88, 52507 (2013)

Hellgren M., Rasanen E. and Gross E. K. U. Optimal control of strong-field ionization with time-dependent density-functional theory. PHYSICAL REVIEW A 88, 13414 (2013)

May P., Lazzeri M., Venezuela P., Herziger F., Callsen G., Reparaz J. S., Hoffmann A., Mauri F. and Maultzsch J. Signature of the two-dimensional phonon dispersion in graphene probed by double-resonant Raman scattering. PHYSICAL REVIEW B 87, 75402 (2013)

Paulatto L., Mauri F. and Lazzeri M. Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene. PHYSICAL REVIEW B 87, 214303 (2013)

Sene S., Bouchevreau B., Martineau C., Gervais C., Bonhomme C., Gaveau P., Mauri F., Begu S., Mutin P. H., Smith M. E. and Laurencin D. Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach. CRYSTENGCOMM 15, 8763–8775 (2013)

Vasconcelos F., Cristol S., Paul J.-F., Delevoye L., Mauri F., Charpentier T. and Le Caer G. Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass. JOURNAL OF PHYSICS-CONDENSED MATTER 25, 255402 (2013)

Yi H., Balan E., Gervais C., Segalen L., Fayon F., Roche D., Person A., Morin G., Guillaumet M., Blanchard M., Lazzeri M. and Babonneau F. A carbonate-fluoride defect model for carbonate-rich fluorapatite. AMERICAN MINERALOGIST 98, 1066–1069 (2013)

2012

Blanchard M., Morin G., Lazzeri M., Balan E. and Dabo I. First-principles simulation of arsenate adsorption on the (1(1)over-bar2) surface of hematite. GEOCHIMICA ET COSMOCHIMICA ACTA 86, 182–195 (2012)

Blanchard M., Poitrasson F., Meheut M., Lazzeri M., Mauri F. and Balan E. Comment on “New data on equilibrium iron isotope fractionation among sulfides: Constraints on mechanisms of sulfide formation in hydrothermal and igneous systems” by VB Polyakov and DM Soultanov. GEOCHIMICA ET COSMOCHIMICA ACTA 87, 356–359 (2012)

Bonhomme C., Gervais C., Babonneau F., Coelho C., Pourpoint F., Azais T., Ashbrook S. E., Griffin J. M., Yates J. R., Mauri F. and Pickard C. J. First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View. CHEMICAL REVIEWS 112, 5733–5779 (2012)

Brouder C., Duchamp G. H. E., Patras F. and Toth G. Z. The Rayleigh-Schrodinger perturbation series of quasi-degenerate systems. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112, 2256–2266 (2012)

Brouder C. and Patras F. Nonlocal, noncommutative diagrammatics and the linked cluster theorems. JOURNAL OF MATHEMATICAL CHEMISTRY 50, 552–576 (2012)

Bunau O., Arrio M.-A., Sainctavit P., Paulatto L., Calandra M., Juhin A., Marvaud V. and Moulin C. C. D. Understanding the Photomagnetic Behavior in Copper Octacyanomolybdates. JOURNAL OF PHYSICAL CHEMISTRY A 116, 8678–8683 (2012)

Calandra M., Attaccalite C., Profeta G. and Mauri F. Comment on “Electronic Structure of Superconducting KC8 and Nonsuperconducting LiC6 Graphite Intercalation Compounds: Evidence for a Graphene-Sheet-Driven Superconducting State.” PHYSICAL REVIEW LETTERS 108, 149701 (2012)

Calandra M., Profeta G. and Mauri F. Superconductivity in metal-coated graphene. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 249, 2544–2548 (2012)

Calandra M., Rueff J. P., Gougoussis C., Ceolin D., Gorgoi M., Benedetti S., Torelli P., Shukla A., Chandesris D. and Brouder C. K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects. PHYSICAL REVIEW B 86, 165102 (2012)

Casula M., Calandra M. and Mauri F. Local and nonlocal electron-phonon couplings in K-3 picene and the effect of metallic screening. PHYSICAL REVIEW B 86, 75445 (2012)

Casula M., Rubtsov A. and Biermann S. Dynamical screening effects in correlated materials: Plasmon satellites and spectral weight transfers from a Green’s function ansatz to extended dynamical mean field theory. PHYSICAL REVIEW B 85, 35115 (2012)

Casula M., Werner P., Vaugier L., Aryasetiawan F., Miyake T., Millis A. J. and Biermann S. Low-Energy Models for Correlated Materials: Bandwidth Renormalization from Coulombic Screening. PHYSICAL REVIEW LETTERS 109, 126408 (2012)

Delattre S., Balan E., Lazzeri M., Blanchard M., Guillaumet M., Beyssac O., Hl E. H., Winkler B., Salje E. K. H. and Calas G. (2012) Experimental and theoretical study of the vibrational properties of diaspore (alpha-AlOOH). PHYSICS AND CHEMISTRY OF MINERALS 39, 93–102 (2012)

Giura P., Bonini N., Creff G., Brubach J. B., Roy P. and Lazzeri M. Temperature evolution of infrared- and Raman-active phonons in graphite. PHYSICAL REVIEW B 86, 121404 (2012)

Goulon J., Rogalev A., Wilhelm F., Goujon G., Yaresko A., Brouder C. and Ben Youssef J. Site-selective couplings in x-ray-detected magnetic resonance spectra of rare-earth-substituted yttrium iron garnets. NEW JOURNAL OF PHYSICS 14, 63001 (2012)

Hellgren M. and Gross E. K. U. Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory. PHYSICAL REVIEW A 85, 22514 (2012)

Hellgren M. and Gross E. K. U. Effect of discontinuities in Kohn-Sham-based chemical reactivity theory. JOURNAL OF CHEMICAL PHYSICS 136, 114102 (2012)

Hellgren M., Rohr D. R. and Gross E. K. U. Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation. JOURNAL OF CHEMICAL PHYSICS 136, 34106 (2012)

Ilakovac V., Gougoussis C., Calandra M., Brookes N. B., Bisogni V., Chiuzbaian S. G., Akimitsu J., Milat O., Tomic S. and Hague C. F. Hole depletion of ladders in Sr14Cu24O41 induced by correlation effects. PHYSICAL REVIEW B 85, 75108 (2012)

Javoy M., Balan E., Meheut M., Blanchard M. and Lazzeri M. First-principles investigation of equilibrium isotopic fractionation of O- and Si-isotopes between refractory solids and gases in the solar nebula. EARTH AND PLANETARY SCIENCE LETTERS 319, 118–127 (2012)

Ferlat G., Seitsonen A. P., Lazzeri M. and Mauri F. Hidden polymorphs drive vitrification in B2O3. NATURE MATERIALS 11, 925–929 (2012)

Kane G., Lazzeri M. and Mauri F. Zener tunneling in the electrical transport of quasimetallic carbon nanotubes. PHYSICAL REVIEW B 86, 155433 (2012)

Leroux M., Errea I., Le Tacon M., Souliou S.-M., Garbarino G., Cario L., Bosak A., Mauri F., Calandra M. and Rodiere P. Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe2 under pressure. PHYSICAL REVIEW B 92, 140303 (2012)

Mafra D. L., Gava P., Malard L. M., Borges R. S., Silva G. G., Leon J. A., Plentz F., Mauri F. and Pimenta M. A. Characterizing intrinsic charges in top gated bilayer graphene device by Raman spectroscopy. CARBON 50, 3435–3439 (2012)

Manuel D., Cabaret D., Brouder C., Sainctavit P., Bordage A. and Trcera N. Experimental evidence of thermal fluctuations on the x-ray absorption near-edge structure at the aluminum K edge. PHYSICAL REVIEW B 85, 224108 (2012)

Profeta G., Calandra M. and Mauri F. Phonon-mediated superconductivity in graphene by lithium deposition. NATURE PHYSICS 8, 131–134 (2012)

Tomczak J. M., Casula M., Miyake T., Aryasetiawan F. and Biermann S. Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides. EPL 100, 67001 (2012)

Werner P., Casula M., Miyake T., Aryasetiawan F., Millis A. J. and Biermann S. Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe2As2. NATURE PHYSICS 8, 331–337 (2012)

07/11/17

Traductions :

Egalement dans la rubrique

L’interaction répulsive entre paires de Cooper au cœur de la supraconductivité à haute température critique

Trente ans après sa découverte en 1986 par Bednorz et Müller, la supraconductivité à haute température critique (HTc) demeure encore une énigme. Deux questions se posent afin de comprendre ce phénomène : quelle est l’origine physique des paires de Cooper et quel est le mécanisme de condensation ? C’est...

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Guillaume Fiquet (Guillaume.Fiquet @ impmc.upmc.fr)

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Evancia Mahambou (evancia.mahambou @ upmc.fr)

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Institut de minéralogie, de physique des matériaux et de cosmochimie - UMR 7590

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L'IMPMC en chiffres

L'IMPMC compte environ 195 personnes dont :

 

  • 40 chercheurs CNRS
  • 46 enseignants-chercheurs
  • 19 ITA CNRS
  • 15 ITA non CNRS
  • 50 doctorants
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 Chiffres : janvier 2016