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  2006

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1) Ab-initio quantum diffusion in quasicrystals
JP. Julien, GT. De Laissardiere, D. Mayou,
Recent Advances in the Theory of Chemical and Physical Systems 15, 535-546 (2006).

2) Superconductivity in doped cubic silicon
E. Bustarret, C. Marcenat, P. Achatz, J. Kacmarcik, F. Levy, A. Huxley, L. Ortega, E. Bourgeois, X. Blase, D. Debarre, J. Boulmer,
NATURE 444, 465-468 (2006).

3) Electronic and optical properties of InAs/GaAs nanowire superlattices
YM. Niquet,
PHYSICAL REVIEW B 74, 155304 (2006).

4) Magnetic anisotropy in icosahedral cobalt clusters
R. Morel, A. Brenac, C. Portemont, T. Deutsch, L. Notin,
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 308, 296-304 (2007).

5) Vacancy-assisted diffusion in silicon: A three-temperature-regime model
D. Caliste, P. Pochet,
PHYSICAL REVIEW LETTERS 97, 135901 (2006).

6) Impurity dimers in superconducting B-doped diamond: Experiment and first-principles calculations
E. Bourgeois, E. Bustarret, P. Achatz, F. Omnes, X. Blase,
PHYSICAL REVIEW B 74, 094509 (2006).

7) Chemical disorder strength in carbon nanotubes: xMagnetic tuning of quantum transport regimes
R. Avriller, S. Latil, F. Triozon, X. Blase, S. Roche,
PHYSICAL REVIEW B 74, 121406 (2006).

8) Comparison between ab-initio and phenomenological modeling of the exchange couplings in diluted magnetic semiconductors: the case of Zn1-xCrxTe
G. Bouzerar, R. Bouzerar, J. Kudrnovsky, T. Ziman,
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE 203, 2989-2994 (2006).

9) Spectroscopy of La0.5Sr1.5MnO4 orbital ordering: a cluster many-body calculation
A. Mirone, SS. Dhesi, G. van der Laan,
EUROPEAN PHYSICAL JOURNAL B 53, 23-28 (2006).

10) Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states
ME. Casida, A. Ipatov,
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 231, 94-COMP (2006).

11) Efficient solution of Poisson's equation with free boundary conditions
L. Genovese, T. Deutsch, A. Neelov, S. Goedecker, G. Beylkin,
JOURNAL OF CHEMICAL PHYSICS 125, 074105 (2006).

12) High pressure synthesis and properties of intercalated silicon clathrates
P. Toulemonde, A. San Miguel, A. Merlen, R. Viennois, S. Le Floch, C. Adessi, X. Blase, JL. Tholence,
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 67, 1117-1121 (2006).

13) Quantum transport of slow charge carriers in quasicrystals and correlated systems
G. de Laissardiere, JP. Julien, D. Mayou,
PHYSICAL REVIEW LETTERS 97, 026601 (2006).

14) Resistivity and thermopower calculations in half-Heusler Ti1-xScxNiSn alloys from the KKR-CPA method
T. Stopa, J. Tobola, S. Kaprzyk, EK. Hlil, D. Fruchart,
JOURNAL OF PHYSICS-CONDENSED MATTER 18, 6379-6389 (2006).

15) Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint
A. Ipatov, A. Fouqueau, CP. del Valle, F. Cordova, ME. Casida, AM. Koster, A. Vela, CJ. Jamorski,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 762, 179-191 (2006).

16) Local order of liquid and undercooled transition metal based systems: Ab initio molecular dynamics study
N. Jakse, A. Pasturel,
MODERN PHYSICS LETTERS B 20, 655-674 (2006).

17) Peculiarity of metal-insulator transition due to composition change in the semiconducting TiCo1-xNixSb solid solution - I. Electronic structure calculations
LP. Romaka, MG. Shelyapina, YV. Stadnyk, D. Fruchart, EK. Hlil, VA. Romaka,
JOURNAL OF ALLOYS AND COMPOUNDS 416, 46-50 (2006).

18) Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys
MHF. Sluiter, C. Colinet, A. Pasturel,
PHYSICAL REVIEW B 73, 174204 (2006).

19) Model for vacancy-induced d(0) ferromagnetism in oxide compounds
G. Bouzerar, T. Ziman,
PHYSICAL REVIEW LETTERS 96, 207602 (2006).

20) Mesoscopic transport in carbon nanotubes: novel features
S. Latil, S. Roche, F. Triozon, J. Jiang, R. Saito,
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE 203, 1100-1104 (2006).

21) Electronic confinement and coherence in patterned epitaxial graphene
C. Berger, ZM. Song, XB. Li, XS. Wu, N. Brown, C. Naud, D. Mayou, TB. Li, J. Hass, AN. Marchenkov, EH. Conrad, PN. First, WA. de Heer,
SCIENCE 312, 1191-1196 (2006).

22) First-principles structural stability in the strontium-titanium-oxygen system
O. Le Bacq, E. Salinas, A. Pisch, C. Bernard, A. Pasturel,
PHILOSOPHICAL MAGAZINE 86, 2283-2292 (2006).

23) Electronic structure of semiconductor nanowires
YM. Niquet, A. Lherbier, NH. Quang, MV. Fernandez-Serra, X. Blase, C. Delerue,
PHYSICAL REVIEW B 73, 165319 (2006).

24) Using first-principles results to calculate finite-temperature thermodynamic properties of the Nb-Ni mu phase in the Bragg-Williams approximation
N. Dupin, SG. Fries, JM. Joubert, B. Sundman, MHF. Sluiter, Y. Kawazoe, A. Pasturel,
PHILOSOPHICAL MAGAZINE 86, 1631-1641 (2006).

25) Beyond time-dependent exact exchange: The need for long-range correlation
F. Bruneval, F. Sottile, V. Olevano, L. Reining,
JOURNAL OF CHEMICAL PHYSICS 124, 144113 (2006).

26) Localized magnetism in liquid Al80Mn20 alloys: A first-principles investigation
N. Jakse, O. Le Bacq, A. Pasturel,
EUROPHYSICS LETTERS 74, 275-280 (2006).

27) Reduced backscattering in potassium-doped nanotubes: Ab initio and semiempirical simulations
C. Adessi, S. Roche, X. Blase,
PHYSICAL REVIEW B 73, 125414 (2006).

28) Why RKKY exchange integrals are inappropriate to describe ferromagnetism in diluted magnetic semiconductors
R. Bouzerar, G. Bouzerar, T. Ziman,
PHYSICAL REVIEW B 73, 024411 (2006).

29) Numerical evidence of backscattering in approximants of quasicrystals
GT. De Laissardiere, JP. Julien, D. Mayou,
PHILOSOPHICAL MAGAZINE 86, 663-669 (2006).

30) Molecular-dynamics study of liquid nickel above and below the melting point
N. Jakse, A. Pasturel,
JOURNAL OF CHEMICAL PHYSICS 123, 244512 (2005).