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M. Gian-Marco Rignanese

SST/EPL - Ecole Polytechnique de Louvain
SST/IMCN - Institute of Condensed Matter and Nanosciences (IMCN)
SST/IMCN/NAPS - Nanoscopic Physics (NAPS)

Adresse courrier
  NAPS - Chemin des étoiles 8 bte L7.03.01 à 1348 Louvain-la-Neuve
Email
 
NAPS
  Téléphone : 010 47 93 59
  Mobile : 0493 24 88 48
  Bâtiment : Parc Meteo; Etage 00; Local A 032; Site Louvain-la-Neuve




Cours

Année académique 2011 - 2012
LFSAB 1503 Projet 3
LMAPR 1491 Compléments de physique
LMAPR 1492 Physique des matériaux
LMAPR 2014 Physics of Functional Materials
LPHY 1342 Etat solide


  • Physique Théorique de l'Etat Solide :
    Théorie de la fonctionnelle de la densité (DFT), approximation GW, dynamique moléculaire Car-Parrinello
  • Propriétés spectroscopiques des oxydes
  • Propriétés spectroscopiques des défauts dans les solides
  • Etude des interfaces semi-conducteur/high-k

| |

    2011

    Article de périodique (Journal article)


  • Rangel, Tonatiuh; Ferretti, A.; Trevisanutto, P. E.; Olevano, V.; Rignanese, Gian-Marco (2011). Transport properties of molecular junctions from many-body perturbation theory. In : Physical Review B (2011), p. -. doi: 10.1103/PhysRevB.84.045426. http://hdl.handle.net/2078.1/81289.

  • Peelaers, H.; Partoens, B.; Giantomassi, Matteo; Rangel, Tonatiuh; Goossens, E.; Rignanese, G.; Gonze, X.; Peeters, F. et al. (2011). Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts. In : Physical Review B (2011), p. 045306 : 1-6. doi: 10.1103/PhysRevB.83.045306. http://hdl.handle.net/2078.1/71281.

  • Giantomassi, Matteo; Stankovski, Martin; Shaltaf, Riad; Gruning, Myrta; Bruneval, Fabien; Rignanese, G. et al. (2011). Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications. In : Physica Status Solidi. B: Basic Research, p. 275–289. doi: 10.1002/pssb.201046094. http://hdl.handle.net/2078.1/69257.

  • Stankovski, Martin; Antonius, G.; Waroquiers, David; Miglio, Anna; Dixit, H.; Sankaran, K.; Giantomassi, M.; Gonze, X.; Rignanese, G. et al. (2011). G0W0 band gap of ZnO: Effects of plasmon-pole models. In : Physical Review B (2011), p. 241201 1-5. doi: 10.1103/PhysRevB.84.241201. http://hdl.handle.net/2078.1/106901.

    • 2010

    Article de périodique (Journal article)


  • Grüning, Myrta; Shaltaf, Riad; Rignanese, Gian-Marco (2010). Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si. In : Physical Review B (2010), p. 035330. doi: 10.1103/PhysRevB.81.035330. http://hdl.handle.net/2078.1/34214.

  • Sankaran, Kiroubanand; Pourtois, G.; Degraeve, R.; Zahid, M. B.; Rignanese, Gian-Marco; Van Houdt, J. et al. (2010). First-principles modeling of intrinsic and extrinsic defects in γ-Al2O3. In : Applied Physics Letters (2010), p. 212906. doi: 10.1063/1.3507385. http://hdl.handle.net/2078.1/69254.

    • 2009

    Article de périodique (Journal article)


  • Gonze, Xavier; Beuken, Jean-Michel; Boulanger, Paul; Giantomassi, Matteo; Leroux, Stéphane; Oliveira, M.; Pouillon, Y.; Rangel, T.; Rignanese, G.; Shaltaf, R.; Verstraete, M. et al. (2009). ABINIT: First-principles approach to material and nanosystem properties. In : Computer Physics Communications (2009), p. 2582-2615. doi: 10.1016/j.cpc.2009.07.007. http://hdl.handle.net/2078.1/34564.

  • Shaltaf, Riad; Rangel, Tonatiuh; Grüning, Myrta; Gonze, Xavier; Rignanese, Gian-Marco; Hamann, D. et al. (2009). Electronic properties of zircon and hafnon from many-body perturbation theory. In : Physical Review B (2009), p. 195101 : 1-6. doi: 10.1103/PhysRevB.79.195101. http://hdl.handle.net/2078.1/35541.

  • Morari, Cristian; Rungger, Ivan; Rocha, Alexandre R; Sanvito, Stefano; Melinte, Sorin; Rignanese, G. et al. (2009). Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes. In : ACS Nano (2009), p. 4137-4143. doi: 10.1021/nn9012059. http://hdl.handle.net/2078.1/28713.

    • 2008

    Article de périodique (Journal article)


  • Bilc, D. I.; Orlando, R.; Shaltaf, Riad; Rignanese, Gian-Marco; Iniguez, Jorge; Ghosez, P. et al. (2008). Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides. In : Physical review B. Condensed matter and materials physics (2008), p. 165107. doi: 10.1103/PhysRevB.77.165107. http://hdl.handle.net/2078.1/36623.

  • Rignanese, Gian-Marco; Charlier, Jean-Christophe (2008). Hypothetical three-dimensional all-sp2 carbon phase. In : Physical Review B (2008), p. 125415. doi: 10.1103/PhysRevB.78.125415. http://hdl.handle.net/2078.1/36343.

  • Shaltaf, Riad; Rignanese, Gian-Marco; Gonze, Xavier; Giustino, Feliciano; Pasquarello, Alfredo (2008). Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory. In : Physical Review Letters (2008), p. 186401. doi: 10.1103/PhysRevLett.100.186401. http://hdl.handle.net/2078.1/12644.

    • 2007

    Article de périodique (Journal article)


  • Morari, C.; Rignanese, Gian-Marco; Melinte, Sorin (2007). Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study. In : Physical review B. Condensed matter and materials physics (2007), p. 115428-1 0 115428-6. doi: 10.1103/PhysRevB.76.115428. http://hdl.handle.net/2078.1/37311.

    • 2006

    Article de périodique (Journal article)


  • Dubois, Simon; Rignanese, Gian-Marco; Pardoen, Thomas; Charlier, Jean-Christophe (2006). Ideal strength of silicon: An ab initio study. In : Physical review B. Condensed matter and materials physics (2006), p. 235203. doi: 10.1103/PhysRevB.74.235203. http://hdl.handle.net/2078.1/37859.

    • 2005

    Article de périodique (Journal article)


  • Gonze, Xavier; Rignanese, Gian-Marco; Verstraete, Matthieu J.; Beuken, Jean-Michel; Pouillon, Y.; Allan, D. et al. (2005). A brief introduction to the ABINIT software package. In : Zeitschrift fuer Kristallographie (2005), p. 558-562. doi: 10.1524/zkri.220.5.558.65066. http://hdl.handle.net/2078.1/39289.

  • Gonze, Xavier; Rignanese, Gian-Marco; Caracas, R. (2005). First-principle studies of the lattice dynamics of crystals, and related properties. In : Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials (2005), p. 458-472. doi: 10.1524/zkri.220.5.458.65077. http://hdl.handle.net/2078.1/39287.

  • Rignanese, Gian-Marco; Pasquarello, A (2005). Modelling of dielectric constants of amorphous Zr silicates. In : Journal of Physics: Condensed Matter (2005), p. S2089-S2098. doi: 10.1088/0953-8984/17/21/005. http://hdl.handle.net/2078.1/39247.

  • Connetable, D; Rignanese, Gian-Marco; Charlier, Jean-Christophe; Blase, X (2005). Room temperature Peierls distortion in small diameter nanotubes. In : Physical Review Letters (2005). doi: 10.1103/PhysRevLett.94.015503. http://hdl.handle.net/2078.1/39602.

  • Rignanese, Gian-Marco (2005). Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-kappa candidates: the contribution of density-functional theory. In : Journal of Physics: Condensed Matter (2005), p. R357-R379. doi: 10.1088/0953-8984/17/7/R03. http://hdl.handle.net/2078.1/39500.

  • Li, JL; Rignanese, Gian-Marco; Louie, SG (2005). Quasiparticle energy bands of NiO in the GW approximation. In : Physical Review B (2005), p. 193102. doi: 10.1103/PhysRevB.71.193102. http://hdl.handle.net/2078.1/71295.

    • 2004

    Article de périodique (Journal article)


  • Rocquefelte, X; Rignanese, Gian-Marco; Meunier, V.; Terrones, Humberto; Terrones, Mauricio; Charlier, J. et al. (2004). How to identify Haeckelite structures: A theoretical study of their electronic and vibrational properties. In : Nano Letters : a journal dedicated to nanoscience and nanotechnology (2004), p. 805-810. doi: 10.1021/nl049879x. http://hdl.handle.net/2078.1/40191.

  • Rignanese, Gian-Marco; Gonze, Xavier; Jun, G; Cho, KJ; Pasquarello, A (2004). First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium. In : Physical review. B, Condensed matter and materials physics (2004). doi: 10.1103/PhysRevB.69.184301. http://hdl.handle.net/2078.1/40124.

    • 2003

    Article de périodique (Journal article)


  • Connetable, D; Timoshevskii, V; Masenelli, B; Beille, J; Marcus, J; Rignanese, G.; Blase, X. et al. (2003). Superconductivity in doped sp(3) semiconductors: The case of the clathrates. In : Physical Review Letters (2003), p. 247001. doi: 10.1103/PhysRevLett.91.247001. http://hdl.handle.net/2078.1/40609.

    • 2002

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Charlier, Jean-Christophe; Gonze, Xavier (2002). First-principles study of vibrational and dielectric properties of C3N4 polymorphs. In : Physical Review B (2002), p. 205416. doi: 10.1103/PhysRevB.66.205416. http://hdl.handle.net/2078.1/41339.

  • Gonze, Xavier; Beuken, Jean-Michel; Caracas, R.; Detraux, F; Fuchs, M; Rignanese, G.; Sindic, L.; Verstraete, M.; Allan, D. et al. (2002). First-principles computation of material properties: the ABINIT software project. In : Computational Materials Science (2002), p. 478-492. http://hdl.handle.net/2078.1/41531.

  • Rignanese, Gian-Marco; Detraux, F; Gonze, Xavier; Bongiorno, Angelo; Pasquarello, Alfredo (2002). Dielectric constants of Zr silicates: a first-principles study. In : Physical Review Letters (2002), p. 117601. doi: 10.1103/PhysRevLett.89.117601. http://hdl.handle.net/2078.1/9241.

  • Li, JL; Rignanese, Gian-Marco; Chang, EK; Blase, X; Louie, SG (2002). GW study of the metal-insulator transition of bcc hydrogen. In : Physical Review B (2002), p. 035102. doi: 10.1103/PhysRevB.66.035102. http://hdl.handle.net/2078.1/71285.

    • 2001

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Pasquarello, A (2001). Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts. In : Physical Review B (2001), p. 075307. http://hdl.handle.net/2078.1/42888.

  • Rignanese, Gian-Marco; Gonze, Xavier; Pasquarello, A (2001). First-principles study of structural, electronic, dynamical, and dielectric properties of zircon. In : Physical Review B (2001), p. 104305. http://hdl.handle.net/2078.1/42867.

  • Rignanese, Gian-Marco; Pasquarello, A (2001). Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study. In : Surface Science (2001), p. L614-L618. doi: 10.1016/S0039-6028(01)01343-7. http://hdl.handle.net/2078.1/42526.

  • Rignanese, Gian-Marco; Detraux, F; Gonze, Xavier; Pasquarello, A (2001). First-principles study of dynamical and dielectric properties of tetragonal zirconia. In : Physical Review B (2001), p. 134301. http://hdl.handle.net/2078.1/42455.

  • Rignanese, Gian-Marco; Blase, X; Louie, S G (2001). Quasiparticle effects on tunneling currents: a study of C2H4 adsorbed on the Si(001)- (2 x 1) surface. In : Physical Review Letters (2001), p. 2110-2113. doi: 10.1103/PhysRevLett.86.2110. http://hdl.handle.net/2078.1/8801.

  • Charlier, Jean-Christophe; Rignanese, Gian-Marco (2001). Electronic structure of carbon nanocones. In : Physical Review Letters (2001), p. 5970-5973. doi: 10.1103/PhysRevLett.86.5970. http://hdl.handle.net/2078.1/8866.

    • 2000

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Pasquarello, A (2000). First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure. In : Applied Physics Letters (2000), p. 553-555. doi: 10.1063/1.125815. http://hdl.handle.net/2078.1/43765.

  • Rignanese, Gian-Marco; De Angelis, F; Melchionna, S; De Vita, A (2000). Glutathione transferase: A first-principles study of the active site. In : Journal of the American Chemical Society (2000), p. 11963-11970. doi: 10.1021/ja001178o. http://hdl.handle.net/2078.1/43177.

  • Rignanese, Gian-Marco; De Vita, A; Charlier, Jean-Christophe; Gonze, Xavier; Car, R (2000). First-principles molecular-dynamics study of the (0001) alpha-quartz surface. In : Physical Review B (2000), p. 13250-13255. doi: 10.1103/PhysRevB.61.13250. http://hdl.handle.net/2078.1/43527.

    • 1998

    Article de périodique (Journal article)


  • Travaly, Youssef; Bertrand, Patrick; Rignanese, Gian-Marco; Gonze, Xavier (1998). Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate. In : Journal of Adhesion (1998), p. 339-355. doi: 10.1080/00218469808009973. http://hdl.handle.net/2078.1/62506.

    • 1997

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Pasquarello, A; Charlier, Jean-Christophe; Gonze, Xavier; Car, R (1997). Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure. In : Physical Review Letters (1997), p. 5174-5177. doi: 10.1103/PhysRevLett.79.5174. http://hdl.handle.net/2078.1/45571.

    • 1996

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Michenaud, Jean-Pierre; Gonze, Xavier (1996). Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon. In : Physical Review B (1996), p. 4488-4497. doi: 10.1103/PhysRevB.53.4488. http://hdl.handle.net/2078.1/47315.

    • 1995

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Ghosez, P.; Charlier, Jean-Christophe; Michenaud, Jean-Pierre; Gonze, Xavier (1995). Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. In : Physical Review B (1995), p. 8160-8178. doi: 10.1103/PhysRevB.52.8160. http://hdl.handle.net/2078.1/47819.

Enseignement

Cours

Année académique 2011 - 2012
LFSAB 1503 Projet 3
LMAPR 1491 Compléments de physique
LMAPR 1492 Physique des matériaux
LMAPR 2014 Physics of Functional Materials
LPHY 1342 Etat solide


Recherche

  • Physique Théorique de l'Etat Solide :
    Théorie de la fonctionnelle de la densité (DFT), approximation GW, dynamique moléculaire Car-Parrinello
  • Propriétés spectroscopiques des oxydes
  • Propriétés spectroscopiques des défauts dans les solides
  • Etude des interfaces semi-conducteur/high-k

Curriculum

Publications

| |

    2011

    Article de périodique (Journal article)


  • Rangel, Tonatiuh; Ferretti, A.; Trevisanutto, P. E.; Olevano, V.; Rignanese, Gian-Marco (2011). Transport properties of molecular junctions from many-body perturbation theory. In : Physical Review B (2011), p. -. doi: 10.1103/PhysRevB.84.045426. http://hdl.handle.net/2078.1/81289.

  • Peelaers, H.; Partoens, B.; Giantomassi, Matteo; Rangel, Tonatiuh; Goossens, E.; Rignanese, G.; Gonze, X.; Peeters, F. et al. (2011). Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts. In : Physical Review B (2011), p. 045306 : 1-6. doi: 10.1103/PhysRevB.83.045306. http://hdl.handle.net/2078.1/71281.

  • Giantomassi, Matteo; Stankovski, Martin; Shaltaf, Riad; Gruning, Myrta; Bruneval, Fabien; Rignanese, G. et al. (2011). Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications. In : Physica Status Solidi. B: Basic Research, p. 275–289. doi: 10.1002/pssb.201046094. http://hdl.handle.net/2078.1/69257.

  • Stankovski, Martin; Antonius, G.; Waroquiers, David; Miglio, Anna; Dixit, H.; Sankaran, K.; Giantomassi, M.; Gonze, X.; Rignanese, G. et al. (2011). G0W0 band gap of ZnO: Effects of plasmon-pole models. In : Physical Review B (2011), p. 241201 1-5. doi: 10.1103/PhysRevB.84.241201. http://hdl.handle.net/2078.1/106901.

    • 2010

    Article de périodique (Journal article)


  • Grüning, Myrta; Shaltaf, Riad; Rignanese, Gian-Marco (2010). Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si. In : Physical Review B (2010), p. 035330. doi: 10.1103/PhysRevB.81.035330. http://hdl.handle.net/2078.1/34214.

  • Sankaran, Kiroubanand; Pourtois, G.; Degraeve, R.; Zahid, M. B.; Rignanese, Gian-Marco; Van Houdt, J. et al. (2010). First-principles modeling of intrinsic and extrinsic defects in γ-Al2O3. In : Applied Physics Letters (2010), p. 212906. doi: 10.1063/1.3507385. http://hdl.handle.net/2078.1/69254.

    • 2009

    Article de périodique (Journal article)


  • Gonze, Xavier; Beuken, Jean-Michel; Boulanger, Paul; Giantomassi, Matteo; Leroux, Stéphane; Oliveira, M.; Pouillon, Y.; Rangel, T.; Rignanese, G.; Shaltaf, R.; Verstraete, M. et al. (2009). ABINIT: First-principles approach to material and nanosystem properties. In : Computer Physics Communications (2009), p. 2582-2615. doi: 10.1016/j.cpc.2009.07.007. http://hdl.handle.net/2078.1/34564.

  • Shaltaf, Riad; Rangel, Tonatiuh; Grüning, Myrta; Gonze, Xavier; Rignanese, Gian-Marco; Hamann, D. et al. (2009). Electronic properties of zircon and hafnon from many-body perturbation theory. In : Physical Review B (2009), p. 195101 : 1-6. doi: 10.1103/PhysRevB.79.195101. http://hdl.handle.net/2078.1/35541.

  • Morari, Cristian; Rungger, Ivan; Rocha, Alexandre R; Sanvito, Stefano; Melinte, Sorin; Rignanese, G. et al. (2009). Electronic transport properties of 1,1'-ferrocene dicarboxylic acid linked to Al(111) electrodes. In : ACS Nano (2009), p. 4137-4143. doi: 10.1021/nn9012059. http://hdl.handle.net/2078.1/28713.

    • 2008

    Article de périodique (Journal article)


  • Bilc, D. I.; Orlando, R.; Shaltaf, Riad; Rignanese, Gian-Marco; Iniguez, Jorge; Ghosez, P. et al. (2008). Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides. In : Physical review B. Condensed matter and materials physics (2008), p. 165107. doi: 10.1103/PhysRevB.77.165107. http://hdl.handle.net/2078.1/36623.

  • Rignanese, Gian-Marco; Charlier, Jean-Christophe (2008). Hypothetical three-dimensional all-sp2 carbon phase. In : Physical Review B (2008), p. 125415. doi: 10.1103/PhysRevB.78.125415. http://hdl.handle.net/2078.1/36343.

  • Shaltaf, Riad; Rignanese, Gian-Marco; Gonze, Xavier; Giustino, Feliciano; Pasquarello, Alfredo (2008). Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory. In : Physical Review Letters (2008), p. 186401. doi: 10.1103/PhysRevLett.100.186401. http://hdl.handle.net/2078.1/12644.

    • 2007

    Article de périodique (Journal article)


  • Morari, C.; Rignanese, Gian-Marco; Melinte, Sorin (2007). Electronic properties of 1-4, dicyanobenzene and 1-4, phenylene diisocyanide molecules contacted between Pt and Pd electrodes: First-principles study. In : Physical review B. Condensed matter and materials physics (2007), p. 115428-1 0 115428-6. doi: 10.1103/PhysRevB.76.115428. http://hdl.handle.net/2078.1/37311.

    • 2006

    Article de périodique (Journal article)


  • Dubois, Simon; Rignanese, Gian-Marco; Pardoen, Thomas; Charlier, Jean-Christophe (2006). Ideal strength of silicon: An ab initio study. In : Physical review B. Condensed matter and materials physics (2006), p. 235203. doi: 10.1103/PhysRevB.74.235203. http://hdl.handle.net/2078.1/37859.

    • 2005

    Article de périodique (Journal article)


  • Gonze, Xavier; Rignanese, Gian-Marco; Verstraete, Matthieu J.; Beuken, Jean-Michel; Pouillon, Y.; Allan, D. et al. (2005). A brief introduction to the ABINIT software package. In : Zeitschrift fuer Kristallographie (2005), p. 558-562. doi: 10.1524/zkri.220.5.558.65066. http://hdl.handle.net/2078.1/39289.

  • Gonze, Xavier; Rignanese, Gian-Marco; Caracas, R. (2005). First-principle studies of the lattice dynamics of crystals, and related properties. In : Zeitschrift fuer Kristallographie : international journal for structural, physical, and chemical aspects of crystalline materials (2005), p. 458-472. doi: 10.1524/zkri.220.5.458.65077. http://hdl.handle.net/2078.1/39287.

  • Rignanese, Gian-Marco; Pasquarello, A (2005). Modelling of dielectric constants of amorphous Zr silicates. In : Journal of Physics: Condensed Matter (2005), p. S2089-S2098. doi: 10.1088/0953-8984/17/21/005. http://hdl.handle.net/2078.1/39247.

  • Connetable, D; Rignanese, Gian-Marco; Charlier, Jean-Christophe; Blase, X (2005). Room temperature Peierls distortion in small diameter nanotubes. In : Physical Review Letters (2005). doi: 10.1103/PhysRevLett.94.015503. http://hdl.handle.net/2078.1/39602.

  • Rignanese, Gian-Marco (2005). Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-kappa candidates: the contribution of density-functional theory. In : Journal of Physics: Condensed Matter (2005), p. R357-R379. doi: 10.1088/0953-8984/17/7/R03. http://hdl.handle.net/2078.1/39500.

  • Li, JL; Rignanese, Gian-Marco; Louie, SG (2005). Quasiparticle energy bands of NiO in the GW approximation. In : Physical Review B (2005), p. 193102. doi: 10.1103/PhysRevB.71.193102. http://hdl.handle.net/2078.1/71295.

    • 2004

    Article de périodique (Journal article)


  • Rocquefelte, X; Rignanese, Gian-Marco; Meunier, V.; Terrones, Humberto; Terrones, Mauricio; Charlier, J. et al. (2004). How to identify Haeckelite structures: A theoretical study of their electronic and vibrational properties. In : Nano Letters : a journal dedicated to nanoscience and nanotechnology (2004), p. 805-810. doi: 10.1021/nl049879x. http://hdl.handle.net/2078.1/40191.

  • Rignanese, Gian-Marco; Gonze, Xavier; Jun, G; Cho, KJ; Pasquarello, A (2004). First-principles investigation of high-kappa dielectrics: Comparison between the silicates and oxides of hafnium and zirconium. In : Physical review. B, Condensed matter and materials physics (2004). doi: 10.1103/PhysRevB.69.184301. http://hdl.handle.net/2078.1/40124.

    • 2003

    Article de périodique (Journal article)


  • Connetable, D; Timoshevskii, V; Masenelli, B; Beille, J; Marcus, J; Rignanese, G.; Blase, X. et al. (2003). Superconductivity in doped sp(3) semiconductors: The case of the clathrates. In : Physical Review Letters (2003), p. 247001. doi: 10.1103/PhysRevLett.91.247001. http://hdl.handle.net/2078.1/40609.

    • 2002

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Charlier, Jean-Christophe; Gonze, Xavier (2002). First-principles study of vibrational and dielectric properties of C3N4 polymorphs. In : Physical Review B (2002), p. 205416. doi: 10.1103/PhysRevB.66.205416. http://hdl.handle.net/2078.1/41339.

  • Gonze, Xavier; Beuken, Jean-Michel; Caracas, R.; Detraux, F; Fuchs, M; Rignanese, G.; Sindic, L.; Verstraete, M.; Allan, D. et al. (2002). First-principles computation of material properties: the ABINIT software project. In : Computational Materials Science (2002), p. 478-492. http://hdl.handle.net/2078.1/41531.

  • Rignanese, Gian-Marco; Detraux, F; Gonze, Xavier; Bongiorno, Angelo; Pasquarello, Alfredo (2002). Dielectric constants of Zr silicates: a first-principles study. In : Physical Review Letters (2002), p. 117601. doi: 10.1103/PhysRevLett.89.117601. http://hdl.handle.net/2078.1/9241.

  • Li, JL; Rignanese, Gian-Marco; Chang, EK; Blase, X; Louie, SG (2002). GW study of the metal-insulator transition of bcc hydrogen. In : Physical Review B (2002), p. 035102. doi: 10.1103/PhysRevB.66.035102. http://hdl.handle.net/2078.1/71285.

    • 2001

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Pasquarello, A (2001). Nitrogen bonding configurations at nitrided Si(001) surfaces and Si(001)-SiO2 interfaces: A first-principles study of core-level shifts. In : Physical Review B (2001), p. 075307. http://hdl.handle.net/2078.1/42888.

  • Rignanese, Gian-Marco; Gonze, Xavier; Pasquarello, A (2001). First-principles study of structural, electronic, dynamical, and dielectric properties of zircon. In : Physical Review B (2001), p. 104305. http://hdl.handle.net/2078.1/42867.

  • Rignanese, Gian-Marco; Pasquarello, A (2001). Nitrogen 1s core-level shifts at the NH3 saturated Si(100)-2 x 1 surface: a first-principles study. In : Surface Science (2001), p. L614-L618. doi: 10.1016/S0039-6028(01)01343-7. http://hdl.handle.net/2078.1/42526.

  • Rignanese, Gian-Marco; Detraux, F; Gonze, Xavier; Pasquarello, A (2001). First-principles study of dynamical and dielectric properties of tetragonal zirconia. In : Physical Review B (2001), p. 134301. http://hdl.handle.net/2078.1/42455.

  • Rignanese, Gian-Marco; Blase, X; Louie, S G (2001). Quasiparticle effects on tunneling currents: a study of C2H4 adsorbed on the Si(001)- (2 x 1) surface. In : Physical Review Letters (2001), p. 2110-2113. doi: 10.1103/PhysRevLett.86.2110. http://hdl.handle.net/2078.1/8801.

  • Charlier, Jean-Christophe; Rignanese, Gian-Marco (2001). Electronic structure of carbon nanocones. In : Physical Review Letters (2001), p. 5970-5973. doi: 10.1103/PhysRevLett.86.5970. http://hdl.handle.net/2078.1/8866.

    • 2000

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Pasquarello, A (2000). First-principles study of NH3 exposed Si(001)2x1: Relation between N 1s core-level shifts and atomic structure. In : Applied Physics Letters (2000), p. 553-555. doi: 10.1063/1.125815. http://hdl.handle.net/2078.1/43765.

  • Rignanese, Gian-Marco; De Angelis, F; Melchionna, S; De Vita, A (2000). Glutathione transferase: A first-principles study of the active site. In : Journal of the American Chemical Society (2000), p. 11963-11970. doi: 10.1021/ja001178o. http://hdl.handle.net/2078.1/43177.

  • Rignanese, Gian-Marco; De Vita, A; Charlier, Jean-Christophe; Gonze, Xavier; Car, R (2000). First-principles molecular-dynamics study of the (0001) alpha-quartz surface. In : Physical Review B (2000), p. 13250-13255. doi: 10.1103/PhysRevB.61.13250. http://hdl.handle.net/2078.1/43527.

    • 1998

    Article de périodique (Journal article)


  • Travaly, Youssef; Bertrand, Patrick; Rignanese, Gian-Marco; Gonze, Xavier (1998). Theoretical modeling of the nucleation and growth of aluminium films thermally evaporated onto poly(ethylene terephthalate) substrate. In : Journal of Adhesion (1998), p. 339-355. doi: 10.1080/00218469808009973. http://hdl.handle.net/2078.1/62506.

    • 1997

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Pasquarello, A; Charlier, Jean-Christophe; Gonze, Xavier; Car, R (1997). Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure. In : Physical Review Letters (1997), p. 5174-5177. doi: 10.1103/PhysRevLett.79.5174. http://hdl.handle.net/2078.1/45571.

    • 1996

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Michenaud, Jean-Pierre; Gonze, Xavier (1996). Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon. In : Physical Review B (1996), p. 4488-4497. doi: 10.1103/PhysRevB.53.4488. http://hdl.handle.net/2078.1/47315.

    • 1995

    Article de périodique (Journal article)


  • Rignanese, Gian-Marco; Ghosez, P.; Charlier, Jean-Christophe; Michenaud, Jean-Pierre; Gonze, Xavier (1995). Scaling Hypothesis for Corrections To Total-energy and Stress in Plane-wave-based Ab-initio Calculations. In : Physical Review B (1995), p. 8160-8178. doi: 10.1103/PhysRevB.52.8160. http://hdl.handle.net/2078.1/47819.


| 2/07/2009 |