Publications 


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  2010

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1) Magnetic studies in evaporated Ni/Pd multilayers
K. Chafai, H. Salhi, H. Lassri, Z. Yamkane, M. Lassri, M. Abid, EK. Hlil, R. Krishnan,
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 323, 596-599 (2011).

2) Are Kohn-Sham Conductances Accurate?
H. Mera, YM. Niquet,
PHYSICAL REVIEW LETTERS 105, 216408 (2010).

3) Aspects of self-consistency in the Dyson-Schwinger approach to QED and lambda(phi(star)phi)(2) theories
R. Casalbuoni, M. Ladisa, V. Olevano,
PHYSICAL REVIEW D 82, 094023 (2010).

4) Spin polarization and exchange coupling of Cu and Mn atoms in paramagnetic CuMn diluted alloys induced by a Co layer
M. Abes, D. Atkinson, BK. Tanner, TR. Charlton, S. Langridge, TPA. Hase, M. Ali, CH. Marrows, BJ. Hickey, A. Neudert, RJ. Hicken, D. Arena, SB. Wilkins, A. Mirone, S. Lebegue,
PHYSICAL REVIEW B 82, 184412 (2010).

5) Possible room-temperature ferromagnetism in K-doped SnO2: X-ray diffraction and high-resolution transmission electron microscopy study
SK. Srivastava, P. Lejay, B. Barbara, S. Pailhes, V. Madigou, G. Bouzerar,
PHYSICAL REVIEW B 82, 93203 (2010).

6) Structural Properties of GaN Nanowires and GaN/AlN Insertions Grown by Molecular Beam Epitaxy
C. Bougerol, R. Songmuang, D. Camacho, YM. Niquet, B. Daudin,
16TH INTERNATIONAL CONFERENCE ON MICROSCOPY OF SEMICONDUCTING MATERIALS 209, 012010 (2010).

7) Structure of an incommensurate 90 degrees Si grain boundary resolved with the help of a Cs-corrector for illumination
JL. Rouviere, F. Lancon, K. Rousseau, D. Caliste, PH. Jouneau, F. Fournel,
16TH INTERNATIONAL CONFERENCE ON MICROSCOPY OF SEMICONDUCTING MATERIALS 209, 012041 (2010).

8) Ab initio approaches to designing alloy phase equilibria
A. Pasturel, N. Jakse,
COMPTES RENDUS PHYSIQUE 11, 210-215 (2010).

9) Random local strain effects in homovalent-substituted relaxor ferroelectrics: A first-principles study of BaTi0.74Zr0.26O3
C. Laulhe, A. Pasturel, F. Hippert, J. Kreisel,
PHYSICAL REVIEW B 82, 132102 (2010).

10) Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
M. Huix-Rotllant, B. Natarajan, A. Ipatov, CM. Wawire, T. Deutsch, ME. Casida,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12, 12811-12825 (2010).

11) Charged impurity scattering and mobility in gated silicon nanowires
MP. Persson, H. Mera, YM. Niquet, C. Delerue, M. Diarra,
PHYSICAL REVIEW B 82, 115318 (2010).

12) Atomistic modeling of electron-phonon coupling and transport properties in n-type [110] silicon nanowires
WX. Zhang, C. Delerue, YM. Niquet, G. Allan, EG. Wang,
PHYSICAL REVIEW B 82, 115319 (2010).

13) The structural properties of GaN/AlN core-shell nanocolumn heterostructures
K. Hestroffer, R. Mata, D. Camacho, C. Leclere, G. Tourbot, YM. Niquet, A. Cros, C. Bougerol, H. Renevier, B. Daudin,
NANOTECHNOLOGY 21, 415702 (2010).

14) Magnetic transition and magnetic entropy changes of La0.8P0.1MnO3 and La0.8Pb0.1Na0.1MnO3
A. Tozri, E. Dhahri, EK. Hlil,
MATERIALS LETTERS 64, 2138-2141 (2010).

15) Interface structure of graphene on SiC: an ab initio and STM approach
JY. Veuillen, F. Hiebel, L. Magaud, P. Mallet, F. Varchon,
JOURNAL OF PHYSICS D-APPLIED PHYSICS 43, 374008 (2010).

16) Strain and correlation of self-organized Ge1-xMnx nanocolumns embedded in Ge (001)
S. Tardif, V. Favre-Nicolin, F. Lancon, E. Arras, M. Jamet, A. Barski, C. Porret, P. Bayle-Guillemaud, P. Pochet, T. Devillers, M. Rovezzi,
PHYSICAL REVIEW B 82, 104101 (2010).

17) The affect of densification and dehydroxylation on the mechanical properties of stoichiometric hydroxyapatite bioceramics
S. Laasri, M. Taha, A. Laghzizil, EK. Hlil, J. Chevalier,
MATERIALS RESEARCH BULLETIN 45, 1433-1437 (2010).

18) Synthesis, structure and magnetic properties of the Lu2O3-CoO mixed system
L. Ben Farhat, M. Amami, EK. Hlil, R. Ben Hassen,
MATERIALS CHEMISTRY AND PHYSICS 123, 737-741 (2010).

19) Momentum Distribution and Renormalization Factor in Sodium and the Electron Gas
S. Huotari, JA. Soininen, T. Pylkkanen, K. Hamalainen, A. Issolah, A. Titov, J. McMinis, J. Kim, K. Esler, DM. Ceperley, M. Holzmann, V. Olevano,
PHYSICAL REVIEW LETTERS 105, 086403 (2010).

20) Screening in YBa2Cu3O7-delta at large wave vectors
S. Huotari, JA. Soininen, G. Vanko, G. Monaco, V. Olevano,
PHYSICAL REVIEW B 82, 064514 (2010).

21) Hard x-ray probe to study doping-dependent electron redistribution and strong covalency in La1-xSr1+xMnO4
J. Herrero-Martin, A. Mirone, J. Fernandez-Rodriguez, P. Glatzel, J. Garcia, J. Blasco, J. Geck,
PHYSICAL REVIEW B 82, 075112 (2010).

22) Metallofullerenes as fuel cell electrocatalysts: A theoretical investigation of adsorbates on C59Pt
MA. Gabriel, L. Genovese, G. Krosnicki, O. Lemaire, T. Deutsch, AA. Franco,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12, 9406-9412 (2010).

23) Optical properties and ab initio study on the hybrid organic-inorganic material [(CH3)(2)NH2](3)[BiI6]
A. Samet, A. Ben Ahmed, A. Mlayah, H. Boughzala, EK. Hlil, Y. Abid,
JOURNAL OF MOLECULAR STRUCTURE 977, 72-77 (2010).

24) First-principles prediction of stable SiC cage structures and their synthesis pathways
P. Pochet, L. Genovese, D. Caliste, I. Rousseau, S. Goedecker, T. Deutsch,
PHYSICAL REVIEW B 82, 035431 (2010).

25) Equilibrium state of a trapped two-dimensional Bose gas
SP. Rath, T. Yefsah, KJ. Gunter, M. Cheneau, R. Desbuquois, M. Holzmann, W. Krauth, J. Dalibard,
PHYSICAL REVIEW A 82, 013609 (2010).

26) New insight on the charge trapping mechanisms of SiN-based memory by atomistic simulations and electrical modeling
E. Vianello, L. Perniola, P. Blaise, G. Molas, JP. Colonna, F. Driussi, P. Palestri, D. Esseni, L. Selmi, N. Rochat, C. Licitra, D. Lafond, R. Kies, G. Reimbold, B. De Salvo, F. Boulanger,
2009 IEEE INTERNATIONAL ELECTRON DEVICES MEETING , 75-78 (2009).

27) Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods
SA. Ghasemi, M. Amsler, RG. Hennig, S. Roy, S. Goedecker, TJ. Lenosky, CJ. Umrigar, L. Genovese, T. Morishita, K. Nishio,
PHYSICAL REVIEW B 81, 214107 (2010).

28) Deep hole traps in boron-doped diamond
P. Muret, J. Pernot, A. Kumar, L. Magaud,
PHYSICAL REVIEW B 81, 235205 (2010).

29) On the reliability of recent Monte Carlo studies of dilute systems of localized spins interacting with itinerant carriers
R. Bouzerar, G. Bouzerar,
NEW JOURNAL OF PHYSICS 12, 053042 (2010).

30) Thermodynamic assessment of the calcium-germanium system
Y. Djaballah, A. Pasturel, A. Belgacem-Bouzida,
JOURNAL OF ALLOYS AND COMPOUNDS 497, 74-79 (2010).

31) First principles prediction of the metastability of the Ge2Mn phase and its synthesis pathways
E. Arras, I. Slipukhina, M. Torrent, D. Caliste, T. Deutsch, P. Pochet,
APPLIED PHYSICS LETTERS 96, 231904 (2010).

32) Accumulation capacitance of narrow band gap metal-oxide-semiconductor capacitors
E. Lind, YM. Niquet, H. Mera, LE. Wernersson,
APPLIED PHYSICS LETTERS 96, 233507 (2010).

33) First-principles theory of dilute magnetic semiconductors
K. Sato, L. Bergqvist, J. Kudrnovsky, PH. Dederichs, O. Eriksson, I. Turek, B. Sanyal, G. Bouzerar, H. Katayama-Yoshida, VA. Dinh, T. Fukushima, H. Kizaki, R. Zeller,
REVIEWS OF MODERN PHYSICS 82, 1633-1690 (2010).

34) Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane
P. Cudazzo, C. Attaccalite, IV. Tokatly, A. Rubio,
PHYSICAL REVIEW LETTERS 104, 226804 (2010).

35) Graphene buffer layer on Si-terminated SiC studied with an empirical interatomic potential
E. Lampin, C. Priester, C. Krzeminski, L. Magaud,
JOURNAL OF APPLIED PHYSICS 107, 103514 (2010).

36) Existence of a stable compound in the Au-Ge alloy system
ES. Tasci, MHF. Sluiter, A. Pasturel, N. Jakse,
PHYSICAL REVIEW B 81, 172202 (2010).

37) Dynamical properties of a three-dimensional diluted Heisenberg model
A. Chakraborty, G. Bouzerar,
PHYSICAL REVIEW B 81, 172406 (2010).

38) Radial breathing mode in silicon nanowires: An ab initio study
E. Bourgeois, MV. Fernandez-Serra, X. Blase,
PHYSICAL REVIEW B 81, 193410 (2010).

39) Stark effect in GaN/AlN nanowire heterostructures: Influence of strain relaxation and surface states
DC. Mojica, YM. Niquet,
PHYSICAL REVIEW B 81, 195313 (2010).

40) Structural metastability of endohedral silicon fullerenes
A. Willand, M. Gramzow, SA. Ghasemi, L. Genovese, T. Deutsch, K. Reuter, S. Goedecker,
PHYSICAL REVIEW B 81, 201405 (2010).

41) The Fe-Ni system: Thermodynamic modelling assisted by atomistic calculations
G. Cacciamani, A. Dinsdale, M. Palumbo, A. Pasturel,
INTERMETALLICS 18, 1148-1162 (2010).

42) Effects of vacancy and Na doping on the structural, magnetic and transport properties of La0.8Pb0.1(square/Na) 0.1MnO3
A. Tozri, E. Dhahri, EK. Hlil,
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 322, 2516-2524 (2010).

43) Study of the substitution effect of Mn doped in ZnO matrix
O. Karzazi, A. Chahboun, AG. Rolo, EK. Hlil, N. Benzakour, K. Bouslykhane, A. Hourmatallah, S. Levichev, A. Khodorov, MJM. Gomes,
EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS 50, 30801 (2010).

44) Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics
A. Pasturel, ES. Tasci, MHF. Sluiter, N. Jakse,
PHYSICAL REVIEW B 81, 140202 (2010).

45) Elastic strain relaxation in GaN/AlN nanowire superlattice
O. Landre, D. Camacho, C. Bougerol, YM. Niquet, V. Favre-Nicolin, G. Renaud, H. Renevier, B. Daudin,
PHYSICAL REVIEW B 81, 153306 (2010).

46) Quantum transport through resistive nanocontacts: Effective one-dimensional theory and conductance formulas for nonballistic leads
P. Darancet, V. Olevano, D. Mayou,
PHYSICAL REVIEW B 81, 155422 (2010).

47) Ab initio calculation of the binding energy of impurities in semiconductors: Application to Si nanowires
YM. Niquet, L. Genovese, C. Delerue, T. Deutsch,
PHYSICAL REVIEW B 81, 161301 (2010).

48) Universal correlations and coherence in quasi-two-dimensional trapped Bose gases
M. Holzmann, M. Chevallier, W. Krauth,
PHYSICAL REVIEW A 81, 043622 (2010).

49) Evolution of the liquid-vapor coexistence of the hard-core Yukawa fluid as a function of the interaction range
EB. El Mendoub, JF. Wax, N. Jakse,
JOURNAL OF CHEMICAL PHYSICS 132, 164503 (2010).

50) Electron Dynamics in Silicon Nanowire using a Monte-Carlo Method
E. Sarrazin, S. Barraud, A. Bournel, F. Triozon,
16TH INTERNATIONAL CONFERENCE ON ELECTRON DYNAMICS IN SEMICONDUCTORS, 193, 012126 (2009).

51) Electronic structure of C co-doped (Ga, Fe)N-based diluted magnetic semiconductors
O. Mounkachi, A. Benyoussef, A. El Kenz, EH. Saidi, EK. Hlil,
EUROPEAN PHYSICAL JOURNAL B 74, 463-466 (2010).

52) Quantum Transport in Graphene Nanoribbons: Effects of Edge Reconstruction and Chemical Reactivity
SMM. Dubois, A. Lopez-Bezanilla, A. Cresti, F. Triozon, B. Biel, JC. Charlier, S. Roche,
ACS NANO 4, 1971-1976 (2010).

53) Substrate-enhanced supercooling in AuSi eutectic droplets
TU. Schulli, R. Daudin, G. Renaud, A. Vaysset, O. Geaymond, A. Pasturel,
NATURE 464, 1174-1177 (2010).

54) Application of Keating's valence force field model to non-ideal wurtzite materials
D. Camacho, YM. Niquet,
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 42, 1361-1364 (2010).

55) Analysis of strain and stacking faults in single nanowires using Bragg coherent diffraction imaging
V. Favre-Nicolin, F. Mastropietro, J. Eymery, D. Camacho, YM. Niquet, BM. Borg, ME. Messing, LE. Wernersson, RE. Algra, EPAM. Bakkers, TH. Metzger, R. Harder, IK. Robinson,
NEW JOURNAL OF PHYSICS 12, 035013 (2010).

56) Doped Graphene as Tunable Electron-Phonon Coupling Material
C. Attaccalite, L. Wirtz, M. Lazzeri, F. Mauri, A. Rubio,
NANO LETTERS 10, 1172-1176 (2010).

57) Features of an intermetallic n-ZrNiSn semiconductor heavily doped with atoms of rare-earth metals
VA. Romaka, D. Fruchart, EK. Hlil, RE. Gladyshevskii, D. Gignoux, VV. Romaka, BS. Kuzhel, RV. Krayjvskii,
SEMICONDUCTORS 44, 293-302 (2010).

58) Ab initio high-energy excitonic effects in graphite and graphene
PE. Trevisanutto, M. Holzmann, M. Cote, V. Olevano,
PHYSICAL REVIEW B 81, 121405 (2010).

59) Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes
A. Lopez-Bezanilla, X. Blase, S. Roche,
NANO RESEARCH 3, 288-295 (2010).

60) Crystallographic, magnetic and electrical characteristics of some R5-xNi12Sn24+x, intermetallics
VV. Romaka, EK. Hlil, L. Romaka, D. Gignoux, D. Fruchart, A. Horyn, S. Miraglia,
JOURNAL OF ALLOYS AND COMPOUNDS 493, 35-40 (2010).

61) Simulation, modelling and characterisation of quasi-ballistic transport in nanometer sized field effect transistors: from TCAD to atomistic simulation
S. Roche, T. Poiroux, G. Lecarval, S. Barraud, F. Triozon, M. Persson, YM. Niquet,
INTERNATIONAL JOURNAL OF NANOTECHNOLOGY 7, 348-366 (2010).

62) Electronic properties of epitaxial graphene
C. Berger, JY. Veuillen, L. Magaud, P. Mallet, V. Olevano, M. Orlita, P. Plochocka, C. Faugeras, G. Martinez, M. Potemski, C. Naud, LP. Levy, D. Mayou,
INTERNATIONAL JOURNAL OF NANOTECHNOLOGY 7, 383-402 (2010).

63) First-principles study of near surface point defects stability in Si (100) and SiGe(100)
S. Fetah, A. Chikouche, A. Dkhissi, A. Esteve, MD. Rouhani, G. Landa, P. Pochet,
THIN SOLID FILMS 518, 2418-2421 (2010).

64) Molecular dynamics simulation of silicon oxidization
P. Ganster, G. Treglia, F. Lancon, P. Pochet,
THIN SOLID FILMS 518, 2422-2426 (2010).

65) Synthesis, electronic transport and magnetic properties of Zr1-xYxNiSn, (x=0-0.25) solid solutions
EK. Hlil, Y. Stadnyk, Y. Gorelenko, L. Romaka, A. Horyn, D. Fruchart,
JOURNAL OF SOLID STATE CHEMISTRY 183, 521-526 (2010).

66) Measuring magnetic profiles at manganite surfaces with monolayer resolution
A. Verna, BA. Davidson, Y. Szeto, AY. Petrov, A. Mirone, A. Giglia, N. Mahne, S. Nannarone,
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 322, 1212-1216 (2010).

67) Boron-nitride and boron-carbonitride nanotubes: synthesis, characterization and theory
R. Arenal, X. Blase, A. Loiseau,
ADVANCES IN PHYSICS 59, 101-179 (2010).

68) Dynamic structure factor and dielectric function of silicon for finite momentum transfer: Inelastic x-ray scattering experiments and ab initio calculations
HC. Weissker, J. Serrano, S. Huotari, E. Luppi, M. Cazzaniga, F. Bruneval, F. Sottile, G. Monaco, V. Olevano, L. Reining,
PHYSICAL REVIEW B 81, 085104 (2010).

69) Magnetic studies of spin wave excitations in Ni/Au multilayers
H. Salhi, K. Chafai, K. Benkirane, H. Lassri, M. Abid, EK. Hlil,
PHYSICA B-CONDENSED MATTER 405, 1312-1315 (2010).

70) Localization of Dirac Electrons in Rotated Graphene Bilayers
GT. de Laissardiere, D. Mayou, L. Magaud,
NANO LETTERS 10, 804-808 (2010).

71) MAGNETOCALORIC EFFECT IN SOME Fe2P LIKE COMPOUNDS
M. Balli, D. Fruchart, EK. Hlil, S. Miraglia, P. de Rango, P. Wolfers, D. Ginoux, F. Allab, A. Lebouc, JM. Fournier, JP. Yonnet,
1ST INTERNATIONAL CONFERENCE ON MAGNETIC REFRIGERATION AT ROOM , 211-219 (2005).

72) Neutron diffraction study of LaFe11.31Si1.69 and LaFe11.31Si1.69H1.45 compounds
M. Rosca, M. Balli, D. Fruchart, D. Gignoux, EK. Hlil, S. Miraglia, B. Ouladdiaf, P. Wolfers,
JOURNAL OF ALLOYS AND COMPOUNDS 490, 50-55 (2010).

73) Clay clast aggregates in gouges: New textural evidence for seismic faulting
S. Boutareaud, AM. Boullier, M. Andreani, DG. Calugaru, P. Beck, SR. Song, T. Shimamoto,
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH 115, B02408 (2010).

74) Superglide at an Internal Incommensurate Boundary
F. Lancon, J. Ye, D. Caliste, T. Radetic, AM. Minor, U. Dahmen,
NANO LETTERS 10, 695-700 (2010).

75) Crystal structure, corrosion kinetics of new zirconium alloys and residual stress analysis of oxide films
HX. Zhang, D. Fruchart, EK. Hlil, L. Ortega, ZK. Li, JJ. Zhang, J. Sun, L. Zhou,
JOURNAL OF NUCLEAR MATERIALS 396, 65-70 (2010).

76) Diffusion of oxygen in uranium dioxide: A first-principles investigation
F. Gupta, A. Pasturel, G. Brillant,
PHYSICAL REVIEW B 81, 014110 (2010).

77) Assessing the accuracy of Kohn-Sham conductances using the Friedel sum rule
H. Mera, K. Kaasbjerg, YM. Niquet, G. Stefanucci,
PHYSICAL REVIEW B 81, 035110 (2010).

78) Atomic and electronic structure of monolayer graphene on 6H-SiC(0001)(3x3): A scanning tunneling microscopy study
F. Hiebel, P. Mallet, L. Magaud, JY. Veuillen,
PHYSICAL REVIEW B 80, 235429 (2009).

79) Site occupation in the Cr-Ru and Cr-Os sigma phases
MHF. Sluiter, A. Pasturel,
PHYSICAL REVIEW B 80, 134122 (2009).

80) ABINIT: First-principles approach to material and nanosystem properties
X. Gonze, B. Amadon, PM. Anglade, JM. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, P. Ghosez, M. Giantomassi, S. Goedecker, DR. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, MJT. Oliveira, G. Onida, Y. Pouillon, T. Rangel, GM. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, MJ. Verstraete, G. Zerah, JW. Zwanziger,
COMPUTER PHYSICS COMMUNICATIONS 180, 2582-2615 (2009).

81) Atomistic tight-binding approaches to quantum transport
YM. Niquet, A. Lherbiert, MP. Persson, F. Triozon, S. Roche, X. Blase, D. Rideau,
IWCE-13: 2009 13TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS , 293-296 (2009).

82) Probing magnetic singularities during magnetization process in FePd films
A. Masseboeuf, T. Jourdan, F. Lancon, P. Bayle-Guillemaud, A. Marty,
APPLIED PHYSICS LETTERS 95, 212501 (2009).

83) Liquid structure as a guide for phase stability in the solid state: Discovery of a stable compound in the Au-Si alloy system
ES. Tasci, MHF. Sluiter, A. Pasturel, P. Villars,
ACTA MATERIALIA 58, 449-456 (2010).