:. D. Hull and D. J. Bacon, Introduction to dislocations, 1984.
DOI : 10.1016/s1369-7021(11)70217-6

URL : http://doi.org/10.1016/s1369-7021(11)70217-6

:. A. Allnatt and A. B. Lidiard, Atomic Transport in Solids, 1993.
DOI : 10.1017/CBO9780511563904

:. P. Shewmon, Diffusion in Solids, 1963.
DOI : 10.1007/978-3-319-48206-4

:. J. Manning, Diffusion Kinetics for Atoms in Crystals, American Journal of Physics, vol.36, issue.10, 1968.
DOI : 10.1119/1.1974325

:. W. Seith, Diffusion in Metallen, 1955.

:. J. Crank, The Mathematics of Diffusion, 1999.

:. H. Eyring, The Activated Complex and the Absolute Rate of Chemical Reactions., Chemical Reviews, vol.17, issue.1, p.65, 1935.
DOI : 10.1021/cr60056a006

:. H. Eyring, Viscosity, Plasticity, and Diffusion as Examples of Absolute Reaction Rates, The Journal of Chemical Physics, vol.4, issue.4, p.283, 1936.
DOI : 10.1063/1.1749836

:. C. Wert and C. Zener, Interstitial Atomic Diffusion Coefficients, Physical Review, vol.76, issue.8, p.1169, 1949.
DOI : 10.1103/PhysRev.76.1169

:. G. Vineyard, Frequency factors and isotope effects in solid state rate processes, Journal of Physics and Chemistry of Solids, vol.3, issue.1-2, p.121, 1957.
DOI : 10.1016/0022-3697(57)90059-8

:. S. Glasstone, K. J. Laidler, and H. Eyring, The Theory of Rate Processing, 1941.

:. P. Hänggi, P. Talkner, and M. Borkovec, Reaction-rate theory: fifty years after Kramers, Reviews of Modern Physics, vol.62, issue.2, p.251, 1990.
DOI : 10.1103/RevModPhys.62.251

:. C. Flynn, Atomic Migration in Monatomic Crystals, Physical Review, vol.171, issue.3, p.682, 1968.
DOI : 10.1103/PhysRev.171.682

:. R. Hempelmann, Quasielastic Neutron Scattering and Solid State Diffusion, 2000.
DOI : 10.1093/acprof:oso/9780198517436.001.0001

:. M. Kaisermayr, B. Sepiol, J. Combet, R. Rüffer, C. Pappas et al., Diffusion in solids studied by nuclear resonant X-ray and neutron scattering, Journal of Synchrotron Radiation, vol.9, issue.4, p.210, 2002.
DOI : 10.1107/S0909049502004983

:. M. Born, Atomtheorie des Festen Zustandes, 1923.

R. D. Shannon and C. T. Prewitt, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, Acta Crystallographica Section A, vol.32, issue.5, p.751, 1976.
DOI : 10.1107/S0567739476001551

:. J. Boivin and G. Mairesse, Recent Material Developments in Fast Oxide Ion Conductors, Chemistry of Materials, vol.10, issue.10, p.2870, 1998.
DOI : 10.1021/cm980236q

:. Adachi, N. Imanaka, and S. Tamura, Ionic Conducting Lanthanide Oxides, Chemical Reviews, vol.102, issue.6, p.2405, 2002.
DOI : 10.1021/cr0103064

:. S. Ruddlesden and P. Popper, type, Acta Crystallographica, vol.10, issue.8, p.538, 1957.
DOI : 10.1107/S0365110X57001929

:. H. Yahiro, T. Ohuchi, K. Eguchi, and H. Arai, Electrical properties and microstructure in the system ceria-alkaline earth oxide, Journal of Materials Science, vol.69, issue.3, p.1036, 1988.
DOI : 10.1007/BF01154008

:. H. Yahiro, Y. Baba, K. Eguchi, and H. Arai, High Temperature Fuel Cell with Ceria-Yttria Solid Electrolyte, Journal of The Electrochemical Society, vol.135, issue.8, p.2077, 1988.
DOI : 10.1149/1.2096212

:. B. Steele, Appraisal of Ce1???yGdyO2???y/2 electrolytes for IT-SOFC operation at 500??C, Solid State Ionics, vol.129, issue.1-4, p.95, 2000.
DOI : 10.1016/S0167-2738(99)00319-7

:. G. Gattow and H. Schröder, ???ber Wismutoxide. III. Die Kristallstruktur der Hochtemperaturmodifikation von Wismut(III)-oxid (?-Bi2O3), Zeitschrift f???r anorganische und allgemeine Chemie, vol.40, issue.3-4, p.176, 1962.
DOI : 10.1002/zaac.19623180307

:. T. Takahashi and H. Iwahara, Oxide ion conductors based on bismuthsesquioxide, Materials Research Bulletin, vol.13, issue.12, p.1447, 1978.
DOI : 10.1016/0025-5408(78)90138-1

:. V. Kharton, A. A. Yaremchenko, E. N. Naumovich, and F. M. Marques, Research on the electrochemistry of oxygen ion conductors in the former Soviet Union, Journal of Solid State Electrochemistry, vol.4, issue.5, p.243, 2000.
DOI : 10.1007/s100080050202

A. S. Nowick, Atom Transport in Oxides of the Fluorite Structure
DOI : 10.1016/B978-0-12-522662-2.50008-X

E. Nowick, Diffusion in Crystalline Solids, 1984.

:. T. Takahashi, H. Iwahara, and Y. Nagai, High oxide ion conduction in sintered Bi2O3 containing SrO, CaO or La2O3, Journal of Applied Electrochemistry, vol.201, issue.2, p.97, 1972.
DOI : 10.1007/BF00609125

:. S. Suzuki, M. Tanaka, and M. Ishigame, System by Electron Diffraction and Electron Microscopy I, Japanese Journal of Applied Physics, vol.24, issue.Part 1, No. 4, p.401, 1985.
DOI : 10.1143/JJAP.24.401

:. W. Fredericks, Diffusion in Alkali Halides, Diffusion in Solids: Recent Developments, Academic Pres, p.381, 1975.
DOI : 10.1016/B978-0-12-522660-8.50013-1

:. J. Corish, P. W. Jacobs, and S. Radhakrishna, Point defects in ionic crystals, Surface Defect Prop. Solids, vol.6, p.218, 1977.
DOI : 10.1039/9781847556998-00218

:. K. Ando, Y. Oshi, and Y. Hikada, Self???diffusion of oxygen in single crystal thorium oxide, The Journal of Chemical Physics, vol.65, issue.7, p.2751, 1976.
DOI : 10.1063/1.433419

D. Kumar, D. L. Rajdev, and . Douglass, Effect of Oxide Defect Structure on the Electrical Properties of ZrO2, Journal of the American Ceramic Society, vol.24, issue.11, p.439, 1972.
DOI : 10.1063/1.1743547

:. J. Kilner and R. J. Brook, A study of oxygen ion conductivity in doped non-stoichiometric oxides, Solid State Ionics, vol.6, issue.3, p.237, 1982.
DOI : 10.1016/0167-2738(82)90045-5

:. D. Wang, D. S. Park, J. Griffith, and A. S. Nowick, Oxygen-ion conductivity and defect interactions in yttria-doped ceria???, Solid State Ionics, vol.2, issue.2, p.95, 1981.
DOI : 10.1016/0167-2738(81)90005-9

:. R. Gerhardt-anderson and A. S. Nowick, Ionic conductivity of CeO2 with trivalent dopants of different ionic radii, Solid State Ionics, vol.5, p.547, 1981.
DOI : 10.1016/0167-2738(81)90313-1

:. J. Goff, W. Hayes, S. Hull, M. T. Hutchings, and K. N. Klausen, Defect structure of yttria-stabilized zirconia and its influence on the ionic conductivity at elevated temperatures, Physical Review B, vol.59, issue.22, p.14202, 1999.
DOI : 10.1103/PhysRevB.59.14202

:. T. Proffen, R. B. Neder, and F. Frey, Neutron and X-ray diffuse scattering of calcium-stabilized zirconia, Acta Crystallographica Section B Structural Science, vol.52, issue.1, p.59
DOI : 10.1107/S0108768195007920

:. R. Casselton, Low field DC conduction in yttria-stabilized zirconia, Physica Status Solidi (a), vol.39, issue.3, p.571, 1970.
DOI : 10.1002/pssa.19700020319

:. P. Li, I. Chen, and J. E. Penner-hahn, Effect of Dopants on Zirconia Stabilization-An X-ray Absorption Study: II, Tetravalent Dopants, Journal of the American Ceramic Society, vol.25, issue.14, p.1281, 1994.
DOI : 10.1111/j.1151-2916.1994.tb05403.x

:. L. Minervini, M. O. Zacate, and R. W. Grimes, Defect cluster formation in M2O3-doped CeO2, Solid State Ionics, vol.116, issue.3-4, p.339, 1999.
DOI : 10.1016/S0167-2738(98)00359-2

:. M. Zacate, L. Minervini, D. J. Bradfield, R. W. Grimes, and K. E. Sickafus, Defect cluster formation in M2O3-doped cubic ZrO2, Solid State Ionics, vol.128, issue.1-4, p.243, 2000.
DOI : 10.1016/S0167-2738(99)00348-3

:. M. Khan, M. S. Islam, and D. R. Bates, Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study, Journal of Materials Chemistry, vol.8, issue.10, p.2299, 1998.
DOI : 10.1039/a803917h

:. G. Stapper, M. Bernasconi, N. Nicoloso, and M. Parrinello, study of structural and electronic properties of yttria-stabilized cubic zirconia, Physical Review B, vol.59, issue.2, p.797, 1999.
DOI : 10.1103/PhysRevB.59.797

:. D. Wang and A. S. Nowick, Dielectric relaxation from a network of charged defects in dilute CeO2:Y2O3 solid solutions, Solid State Ionics, vol.5, p.551, 1981.
DOI : 10.1016/0167-2738(81)90314-3

:. K. Eguchi, T. Setoguchi, T. Inoue, and H. Arai, Electrical properties of ceria-based oxides and their application to solid oxide fuel cells, Solid State Ionics, vol.52, issue.1-3, p.165, 1992.
DOI : 10.1016/0167-2738(92)90102-U

:. H. Yahiro, K. Eguchi, and H. Arai, Electrical properties and reducibilities of ceria-rare earth oxide systems and their application to solid oxide fuel cell, Solid State Ionics, vol.36, issue.1-2, p.71, 1989.
DOI : 10.1016/0167-2738(89)90061-1

:. J. Faber, C. Geoffroy, A. Roux, A. Sylvestre, and P. Abelard, A Systematic investigation of the dc electrical conductivity of rare-earth doped ceria, Applied Physics A Solids and Surfaces, vol.32, issue.19, p.225, 1989.
DOI : 10.1007/BF00616848

:. H. Yahiro, Y. Eguchi, K. Eguchi, and H. Arai, Oxygen ion conductivity of the ceria-samarium oxide system with fluorite structure, Journal of Applied Electrochemistry, vol.5, issue.4, p.527, 1988.
DOI : 10.1007/BF01022246

:. V. Butler, C. R. Catlow, B. E. Fender, and J. H. Harding, Dopant ion radius and ionic conductivity in cerium dioxide, Solid State Ionics, vol.8, issue.2, p.109, 1983.
DOI : 10.1016/0167-2738(83)90070-X

:. Kim, Lattice Parameters, Ionic Conductivities, and Solubility Limits in Fluorite-Structure MO2 Oxide [M = Hf4+, Zr4+, Ce4+, Th4+, U4+] Solid Solutions, Journal of the American Ceramic Society, vol.3, issue.2, p.1415, 1989.
DOI : 10.1016/0022-3115(85)90313-7

:. D. Wang, D. S. Park, J. Griffith, and A. S. Nowick, Oxygen-ion conductivity and defect interactions in yttria-doped ceria???, Solid State Ionics, vol.2, issue.2, p.95, 1981.
DOI : 10.1016/0167-2738(81)90005-9

:. H. Inaba, R. Sagawa, H. Hayashi, and K. Kawamura, Molecular dynamics simulation of gadolinia-doped ceria, Solid State Ionics, vol.122, issue.1-4, p.95, 1999.
DOI : 10.1016/S0167-2738(99)00036-3

:. H. Hayashi, R. Sagawa, H. Inaba, and K. Kawamura, Molecular dynamics calculations on ceria-based solid electrolytes with different radius dopants, Solid State Ionics, vol.131, issue.3-4, p.281, 2000.
DOI : 10.1016/S0167-2738(00)00675-5

:. X. Li and B. Hafskjold, Molecular dynamics simulations of yttrium-stabilized zirconia, Journal of Physics: Condensed Matter, vol.7, issue.7, p.1255, 1995.
DOI : 10.1088/0953-8984/7/7/007

:. F. Shimojo, T. Okabe, F. Tachibana, M. Kabayashi, and H. Okazaki, Molecular Dynamics Studies of Yttria Stabilized Zirconia. I. Structure and Oxygen Diffusion, Journal of the Physical Society of Japan, vol.61, issue.8, p.2848, 1992.
DOI : 10.1143/JPSJ.61.2848

:. G. Petot-ervas, C. Petot, D. Zientara, and J. Kusinski, Microstructure and transport properties of Y-doped zirconia and Gd-doped ceria, Materials Chemistry and Physics, vol.81, issue.2-3, p.305, 2003.
DOI : 10.1016/S0254-0584(02)00588-6

:. J. Longo and P. M. Raccah, The structure of La2CuO4 and LaSrVO4, Journal of Solid State Chemistry, vol.6, issue.4, p.526, 1973.
DOI : 10.1016/S0022-4596(73)80010-6

:. F. Galasso, Structure Properties and Preparation of Perovskite-type Compounds

:. E. Boehm, J. Bassat, M. C. Steil, P. Dordor, F. Mauvy et al., Oxygen transport properties of La2Ni1???xCuxO4+?? mixed conducting oxides, Solid State Sciences, vol.5, issue.7, p.973, 2003.
DOI : 10.1016/S1293-2558(03)00091-8

URL : https://hal.archives-ouvertes.fr/hal-00169095

:. K. Singh, P. Ganguly, and J. B. Goodenough, Unusual effects of anisotropic bonding in Cu(II) and Ni(II) oxides with K2NiF4 structure, Journal of Solid State Chemistry, vol.52, issue.3, p.254, 1984.
DOI : 10.1016/0022-4596(84)90009-4

:. P. Rudolf, W. Paulus, and R. Schöllhorn, Electron/proton transfer reactions and superconductivity: The role of hydrogen in lanthanum copper oxide, Advanced Materials, vol.1, issue.9, p.438, 1991.
DOI : 10.1002/adma.19910030907

:. D. Rice and D. J. Buttrey, An X-Ray Diffraction Study of the Oxygen Content Phase Diagram of La2NiO4+??, Journal of Solid State Chemistry, vol.105, issue.1, p.197, 1993.
DOI : 10.1006/jssc.1993.1208

:. A. Demourgues, A. Wattiaux, J. C. Grenier, M. Pouchard, J. L. Soubeyroux et al., Electrochemical Preparation and Structural Characterization of La2NiO4+?? Phases (0 ??? ?? ??? 0.25), Journal of Solid State Chemistry, vol.105, issue.2, p.458, 1993.
DOI : 10.1006/jssc.1993.1238

:. A. Nemudry, P. Rudolf, and R. Schöllhorn, Room temperature topotactic oxidation of lanthanum cobalt oxide La2CoO4.0, Solid State Ionics, vol.109, issue.3-4, p.213, 1998.
DOI : 10.1016/S0167-2738(98)00105-2

:. J. Rodriguez-carvajal, M. T. Fernandez-diaz, J. L. Martinez, F. Fernandez, and R. Saez-puche, Oxide, Europhysics Letters (EPL), vol.11, issue.3, p.261, 1990.
DOI : 10.1209/0295-5075/11/3/013

URL : https://hal.archives-ouvertes.fr/hal-01489437

:. M. Fernandez-diaz, J. Rodriguez-carvajal, J. L. Martinez, F. Fernandez, and R. Saez-puche, Structural and magnetic phase transitions in Pr2NiO4, Zeitschrift f???r Physik B Condensed Matter, vol.58, issue.2, p.275, 1991.
DOI : 10.1007/BF01324337

:. J. Tranquada, Y. Kong, J. E. Lorenzo, D. J. Buttrey, D. E. Rice et al., with 0.05????????0.11, Physical Review B, vol.50, issue.9, p.6340, 1994.
DOI : 10.1103/PhysRevB.50.6340

:. W. Paulus, A. Cousson, G. Dhalenne, J. Berthon, A. Revcolevschi et al., Neutron diffraction studies of stoichiometric and oxygen intercalated La2NiO4 single crystals, Solid State Sciences, vol.4, issue.5, p.565, 2002.
DOI : 10.1016/S1293-2558(02)01299-2

:. A. Demourgues, F. Weill, B. Darriet, A. Wattiaux, J. C. Grenier et al., Additional Oxygen Ordering in "La2NiO4.25" (La8Ni4O17), Journal of Solid State Chemistry, vol.106, issue.2, p.317, 1993.
DOI : 10.1006/jssc.1993.1292

:. A. Demourgues, F. Weill, B. Darriet, A. Wattiaux, J. C. Grenier et al., Additional Oxygen Ordering in "La2NiO4.25" (La8Ni4O17), Journal of Solid State Chemistry, vol.106, issue.2, p.330, 1993.
DOI : 10.1006/jssc.1993.1293

:. J. Bassat, J. P. Loup, and P. Odier, ( delta >or=0), Journal of Physics: Condensed Matter, vol.6, issue.40, p.8285, 1994.
DOI : 10.1088/0953-8984/6/40/019

:. L. Minervini, R. W. Grimes, J. A. Kilner, and K. E. Sickafus, Oxygen migration in La2NiO4 + ??, Journal of Materials Chemistry, vol.10, issue.10, p.2349, 2000.
DOI : 10.1039/b004212i

:. M. Read, M. S. Islam, F. King, and F. E. Hancock, (M = Mn, Fe, Co, Cu):?? Relevance to Catalytic Behavior, The Journal of Physical Chemistry B, vol.103, issue.9, p.1558, 1999.
DOI : 10.1021/jp984059s

:. R. Sáez-puche, J. L. Rodriguez, and F. Fernández, Non-stoichiometric aspects and physical properties of La2NiO4 oxide, Inorganica Chimica Acta, vol.140, p.151, 1987.
DOI : 10.1016/S0020-1693(00)81073-7

:. J. Dicarlo, A. Metha, D. Banschick, and A. Navratovsky, The Energetics of La2-xAxNiO4-y (A = Ba, Sr), Journal of Solid State Chemistry, vol.103, issue.1, p.186, 1993.
DOI : 10.1006/jssc.1993.1091

:. N. Allan and W. C. Mackrodt, Atomistic Simulation of High-Tc Oxides, Journal of the American Ceramic Society, vol.9, issue.9, p.3175, 1990.
DOI : 10.1111/j.1151-2916.1990.tb06433.x

:. N. Allan and W. C. Mackrodt, Oxides, Molecular Simulation, vol.176, issue.2, p.89, 1994.
DOI : 10.1088/0953-2048/3/1/005

:. J. Bassat, P. Odier, A. Villesuzanne, C. Marin, and M. Pouchard, Anisotropic ionic transport properties in La2NiO4+?? single crystals, Solid State Ionics, vol.167, issue.3-4, p.341, 2004.
DOI : 10.1016/j.ssi.2003.12.012

URL : https://hal.archives-ouvertes.fr/hal-00137969

:. W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, p.1133, 1965.
DOI : 10.1103/PhysRev.140.A1133

:. C. Møller and M. S. Plesset, Note on an Approximation Treatment for Many-Electron Systems, Physical Review, vol.46, issue.7, p.618, 1934.
DOI : 10.1103/PhysRev.46.618

:. G. Purvis and R. J. Barlett, A full coupled???cluster singles and doubles model: The inclusion of disconnected triples, The Journal of Chemical Physics, vol.76, issue.4, p.1910, 1982.
DOI : 10.1063/1.443164

:. L. Sham and W. Kohn, One-Particle Properties of an Inhomogeneous Interacting Electron Gas, Physical Review, vol.145, issue.2, p.561, 1966.
DOI : 10.1103/PhysRev.145.561

:. S. Vosko, L. Wilk, and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, p.1200, 1980.
DOI : 10.1139/p80-159

:. S. Kurth, J. P. Perdew, and P. Blaha, Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs, International Journal of Quantum Chemistry, vol.46, issue.4-5, p.889, 1999.
DOI : 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

:. C. Adamo, M. Ernzerhof, and G. E. Scuseria, The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional, The Journal of Chemical Physics, vol.112, issue.6, p.2643, 2000.
DOI : 10.1063/1.480838

:. D. Langreth and M. J. , Beyond the local-density approximation in calculations of ground-state electronic properties, Physical Review B, vol.28, issue.4, p.1809, 1983.
DOI : 10.1103/PhysRevB.28.1809

:. J. Perdew and Y. Wang, Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Physical Review B, vol.33, issue.12, p.8800, 1986.
DOI : 10.1103/PhysRevB.33.8800

:. J. Perdew and Y. Wang, Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Physical Review B, vol.34, issue.10, p.7406, 1986.
DOI : 10.1103/PhysRevB.34.7406

:. A. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.38, issue.6, p.3098, 1988.
DOI : 10.1103/PhysRevA.38.3098

:. C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, p.785, 1988.
DOI : 10.1103/PhysRevB.37.785

:. J. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, p.3865, 1996.
DOI : 10.1103/PhysRevLett.77.3865

:. J. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)], Physical Review Letters, vol.78, issue.7, p.1396, 1997.
DOI : 10.1103/PhysRevLett.78.1396

:. S. Kurth, J. P. Perdew, and P. Blaha, Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs, International Journal of Quantum Chemistry, vol.46, issue.4-5, p.889, 1999.
DOI : 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

:. C. Adamo, M. Ernzerhof, and G. E. Scuseria, The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional, The Journal of Chemical Physics, vol.112, issue.6, p.2643, 2000.
DOI : 10.1063/1.480838

:. J. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson et al., Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B, vol.46, issue.11, p.6671, 1992.
DOI : 10.1103/PhysRevB.46.6671

:. J. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson et al., Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B, vol.48, issue.7, p.4978, 1993.
DOI : 10.1103/PhysRevB.48.4978.2

:. B. Hammer, K. W. Jacobsen, and J. K. Nørskov, Role of nonlocal exchange correlation in activated adsorption, Physical Review Letters, vol.70, issue.25, p.3971, 1993.
DOI : 10.1103/PhysRevLett.70.3971

:. B. Hammer and M. Scheffler, Local Chemical Reactivity of a Metal Alloy Surface, Physical Review Letters, vol.74, issue.17, p.3487, 1995.
DOI : 10.1103/PhysRevLett.74.3487

:. D. Hamann and M. Scheffler, Generalized Gradient Theory for Silica Phase Transitions, Physical Review Letters, vol.76, issue.4, p.660, 1996.
DOI : 10.1103/PhysRevLett.76.660

:. C. Morgan, P. Kratzer, and M. Scheffler, Molecules on GaAs Surfaces, Physical Review Letters, vol.82, issue.24, p.4886, 1999.
DOI : 10.1103/PhysRevLett.82.4886

:. V. Ozolins and M. Körling, Full-potential calculations using the generalized gradient approximation: Structural properties of transition metals, Physical Review B, vol.48, issue.24, p.18304, 1993.
DOI : 10.1103/PhysRevB.48.18304

:. V. Tschinke and T. Zieglar, On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems, Canadian Journal of Chemistry, vol.67, issue.3, p.460, 1989.
DOI : 10.1139/v89-073

:. R. Neumann and N. C. Handy, Higher-order gradient corrections for exchange-correlation functionals, Chemical Physics Letters, vol.266, issue.1-2, p.16, 1997.
DOI : 10.1016/S0009-2614(96)01496-0

:. J. Perdew, S. Kurth, A. Zupan, and P. Blaha, Erratum: Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation [Phys. Rev. Lett. 82, 2544 (1999)], Physical Review Letters, vol.82, issue.25, p.5179, 1999.
DOI : 10.1103/PhysRevLett.82.5179

:. J. Perdew, S. Kurth, A. Zupan, and P. Blaha, Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation, Physical Review Letters, vol.82, issue.12, p.2544, 1999.
DOI : 10.1103/PhysRevLett.82.2544

:. A. Becke, Simulation of delocalized exchange by local density functionals, The Journal of Chemical Physics, vol.112, issue.9, p.4020, 2000.
DOI : 10.1063/1.480951

:. H. Schmider, A. D. Becke, and K. E. Edgecombe, Chemical content of the kinetic energy density, Journal of Molecular Structure: THEOCHEM, vol.527, issue.1-3, p.51, 2000.
DOI : 10.1016/S0166-1280(00)00477-2

:. A. Becke and K. E. Edgecombe, A simple measure of electron localization in atomic and molecular systems, The Journal of Chemical Physics, vol.92, issue.9, p.5397, 1990.
DOI : 10.1063/1.458517

:. S. Kurth, J. P. Perdew, and P. Blaha, Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs, International Journal of Quantum Chemistry, vol.46, issue.4-5, p.889, 1999.
DOI : 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

:. A. Becke, Density???functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, vol.98, issue.7, p.5648, 1993.
DOI : 10.1063/1.464913

:. A. Becke, Density???functional thermochemistry. IV. A new dynamical correlation functional and implications for exact???exchange mixing, The Journal of Chemical Physics, vol.104, issue.3, p.1040, 1996.
DOI : 10.1063/1.470829

:. A. Becke, A new mixing of Hartree???Fock and local density???functional theories, The Journal of Chemical Physics, vol.98, issue.2, p.1372, 1993.
DOI : 10.1063/1.464304

:. C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physical Review B, vol.37, issue.2, p.785, 1988.
DOI : 10.1103/PhysRevB.37.785

:. G. Kresse and J. Hafner, molecular dynamics for liquid metals, Physical Review B, vol.47, issue.1, p.558, 1993.
DOI : 10.1103/PhysRevB.47.558

:. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Physical Review B, vol.41, issue.11, p.7892, 1990.
DOI : 10.1103/PhysRevB.41.7892

:. P. Blöchl, Projector augmented-wave method, Physical Review B, vol.50, issue.24, p.17953, 1994.
DOI : 10.1103/PhysRevB.50.17953

:. J. Slater, Quantum Theory of Molecules and Solids, 1965.

:. J. Slater, Energy Band Calculations by the Augmented Plane Wave Method, Adv. Quantum Chem, vol.1, p.35, 1964.
DOI : 10.1016/S0065-3276(08)60374-3

:. E. Sjöstedt, L. Nordström, and D. J. Singh, An alternative way of linearizing the augmented plane-wave method, Solid State Communications, vol.114, issue.1, p.15, 2000.
DOI : 10.1016/S0038-1098(99)00577-3

:. R. Bader, Atoms in Molecules : A Quantum Theory, 1990.

:. B. Silvi and A. Savin, Classification of chemical bonds based on topological analysis of electron localization functions, Nature, vol.371, issue.6499, p.683, 1994.
DOI : 10.1038/371683a0

:. G. Lewis, BOOKS: Valence and the Structure of Atoms and Molecules, The Physics Teacher, vol.6, issue.1, 1966.
DOI : 10.1119/1.2352399

:. R. Daudel, Quantum Theory of the Chemical Bond, 1974.
DOI : 10.1007/978-94-010-2095-4

:. A. Becke and K. E. Edgecombe, A simple measure of electron localization in atomic and molecular systems, The Journal of Chemical Physics, vol.92, issue.9, p.5397, 1990.
DOI : 10.1063/1.458517

:. R. Bader, T. T. Nguyen-dang, and Y. , A topological theory of molecular structure, Reports on Progress in Physics, vol.44, issue.8, p.893, 1982.
DOI : 10.1088/0034-4885/44/8/002

:. R. Gillespie and I. Hargittai, The VSEPR Model of Molecular Geometry, 1991.

:. R. Bader and H. Essen, The characterization of atomic interactions, The Journal of Chemical Physics, vol.80, issue.5, p.1943, 1984.
DOI : 10.1063/1.446956

:. A. Savin, O. Jepsen, J. Flad, O. K. Andersen, H. Preuss et al., Electron Localization in Solid-State Structures of the Elements: the Diamond Structure, Angewandte Chemie International Edition in English, vol.31, issue.2, p.187, 1992.
DOI : 10.1002/anie.199201871

:. L. De-santis and R. Resta, Surface reconstructions and bonding via the electron localization function: the case of Si(001), Solid State Communications, vol.111, issue.10, p.583, 1999.
DOI : 10.1016/S0038-1098(99)00138-6

:. A. Savin, B. Silvi, and F. Colonna, Topological analysis of the electron localization function applied to delocalized bonds, Canadian Journal of Chemistry, vol.74, issue.6, p.1088, 1996.
DOI : 10.1139/v96-122

:. G. Kresse, J. Hafner, and G. Kresse, molecular dynamics for liquid metals, Physical Review B, vol.47, issue.1, p.558, 1993.
DOI : 10.1103/PhysRevB.47.558

J. Kresse and . Furthmüller, total-energy calculations using a plane-wave basis set, Physical Review B, vol.54, issue.16, p.11169, 1996.
DOI : 10.1103/PhysRevB.54.11169

:. P. Blaha, K. Schwarz, G. K. Madsen, D. Kvasnicka, and J. Luitz, An augmented plane wave plus local orbitals program for calculating crystal properties, Austria, 2001.

:. G. Kresse and J. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, vol.59, issue.3, pp.1758-17953, 1994.
DOI : 10.1103/PhysRevB.59.1758

:. E. Sjöstedt, L. Nordström, and D. J. Singh, An alternative way of linearizing the augmented plane-wave method, Solid State Communications, vol.114, issue.1, p.15, 2000.
DOI : 10.1016/S0038-1098(99)00577-3

P. Madsen, K. Blaha, E. Schwarz, L. Sjöstedt, and . Nordström, Efficient linearization of the augmented plane-wave method, Physical Review B, vol.64, issue.19, p.195134, 2001.
DOI : 10.1103/PhysRevB.64.195134

K. Schwarz, P. Blaha, and G. K. Madsen, Electronic structure calculations of solids using the WIEN2k package for material sciences, Computer Physics Communications, vol.147, issue.1-2, p.71, 2002.
DOI : 10.1016/S0010-4655(02)00206-0

:. J. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.45, issue.23, p.13244, 1992.
DOI : 10.1103/PhysRevB.45.13244

:. J. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, p.3865, 1996.
DOI : 10.1103/PhysRevLett.77.3865

S. O. Electrolytes-or-cathode-materials, C. Frayret, A. Villesuzanne, and M. Pouchard, Acireale, Sicily (C-3 :L04); Modeling of Oxygen Transport in Oxide Ionic Conductors Within the Density-functional Theory, C. Frayret, A. Villesuzanne, M. Pouchard, proceeding accepté, à paraître dans, Modeling of Oxygen Transport in Oxide Ionic Conductors as 3rd International Conference "COMPUTATIONAL MODELING AND SIMULATION OF MATERIALS Proceedings of the 3rd International Conference Techna-Group Series Advances in Science and Technology, pp.42-46, 2004.

:. R. Shannon and C. T. Prewitt, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, Acta Crystallographica Section A, vol.32, issue.5, p.751, 1976.
DOI : 10.1107/S0567739476001551

:. G. Balazs and R. S. Glass, ac impedance studies of rare earth oxide doped ceria, Solid State Ionics, vol.76, issue.1-2, p.155, 1995.
DOI : 10.1016/0167-2738(94)00242-K

:. J. Tranquada, Y. Kong, J. E. Lorenzo, D. J. Buttrey, D. E. Rice et al., with 0.05????????0.11, Physical Review B, vol.50, issue.9, p.6340, 1994.
DOI : 10.1103/PhysRevB.50.6340

:. W. Paulus, A. Cousson, G. Dhalenne, J. Berthon, A. Revcolevschi et al., Neutron diffraction studies of stoichiometric and oxygen intercalated La2NiO4 single crystals, Solid State Sciences, vol.4, issue.5, p.565, 2002.
DOI : 10.1016/S1293-2558(02)01299-2

:. L. Minervini, R. W. Grimes, J. A. Kilner, and K. E. Sickafus, Oxygen migration in La2NiO4 + ??, Journal of Materials Chemistry, vol.10, issue.10, p.2349, 2000.
DOI : 10.1039/b004212i

. Wolf, Spin Temperature and Nuclear Relaxation in Matter, 1979.

:. N. Bloembergen, E. M. Purcell, and R. V. Pound, Relaxation Effects in Nuclear Magnetic Resonance Absorption, Physical Review, vol.73, issue.7, p.679, 1948.
DOI : 10.1103/PhysRev.73.679

:. M. Eisenstadt and A. G. Redfield, Nuclear Spin Relaxation by Translational Diffusion in Solids, Physical Review, vol.132, issue.2, p.635, 1963.
DOI : 10.1103/PhysRev.132.635

:. D. Wolf, Non-Arrhenius diffusional behavior and high-field nuclear spin relaxation in crystals, Physical Review B, vol.15, issue.1, p.37, 1977.
DOI : 10.1103/PhysRevB.15.37

:. D. Look and I. J. Lowe, Nuclear Magnetic Dipole???Dipole Relaxation Along the Static and Rotating Magnetic Fields: Application to Gypsum, The Journal of Chemical Physics, vol.44, issue.8, p.2995, 1966.
DOI : 10.1063/1.1727169

:. C. Slichter, Principles of Magnetic Resonance, 1978.

:. M. Goldman, Spin Temperature and Nuclear Magnetic Resonance in Solids, 1970.

:. C. Slichter and D. C. Ailion, Low-Field Relaxation and the Study of Ultraslow Atomic Motions by Magnetic Resonance, Physical Review, vol.135, issue.4A, p.1099, 1964.
DOI : 10.1103/PhysRev.135.A1099

:. A. Abragam, The principles of Nuclear Magnetism, 1961.

:. J. Jeener, B. H. Meier, P. Bachmann, and R. R. Ernst, Investigation of exchange processes by two???dimensional NMR spectroscopy, The Journal of Chemical Physics, vol.71, issue.11, p.4546, 1979.
DOI : 10.1063/1.438208

:. K. Fuda, K. Kishio, S. Yamauchi, and K. Fueki, 17 O NMR study of Y2O3-doped CeO2, Journal of Physics and Chemistry of Solids, vol.45, issue.11-12, p.1253, 1984.
DOI : 10.1016/0022-3697(84)90024-6

:. K. Fuda, K. Kishio, S. Yamauchi, and K. Fueki, Study on vacancy motion in Y2O3-doped CeO2 by 17O NMR technique, Journal of Physics and Chemistry of Solids, vol.46, issue.10, p.1141, 1985.
DOI : 10.1016/0022-3697(85)90142-8

:. M. Born, Atomtheorie des Festen Zustandes, 1923.

:. R. Shannon, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, Acta Crystallographica Section A, vol.32, issue.5, p.751, 1976.
DOI : 10.1107/S0567739476001551

:. C. Catlow and A. M. Stoneham, Ionicity in solids, Journal of Physics C: Solid State Physics, vol.16, issue.22, p.4321, 1983.
DOI : 10.1088/0022-3719/16/22/010

:. G. Sastre, C. R. Catlow, and A. Corma, Diffusion of Benzene and Propylene in MCM-22 Zeolite. A Molecular Dynamics Study, The Journal of Physical Chemistry B, vol.103, issue.25, p.5187, 1999.
DOI : 10.1021/jp984776m

:. R. Gordon and Y. S. Kim, Theory for the Forces between Closed???Shell Atoms and Molecules, The Journal of Chemical Physics, vol.56, issue.6, p.3122, 1972.
DOI : 10.1063/1.1677649

:. N. Mott and M. J. Littleton, Conduction in polar crystals. I. Electrolytic conduction in solid salts, Transactions of the Faraday Society, vol.34, p.485, 1938.
DOI : 10.1039/tf9383400485

:. C. Catlow, C. M. Freeman, M. S. Islam, R. A. Jackson, M. Leslie et al., Interatomic potentials for oxides, Philosophical Magazine A, vol.67, issue.1, p.123, 1988.
DOI : 10.1088/0370-1328/92/1/313

:. B. Dick and A. W. Overhauser, Theory of the Dielectric Constants of Alkali Halide Crystals, Physical Review, vol.112, issue.1, p.90, 1958.
DOI : 10.1103/PhysRev.112.90

G. Kresse and J. Furthmüller, total-energy calculations using a plane-wave basis set, Physical Review B, vol.54, issue.16, p.11169, 1996.
DOI : 10.1103/PhysRevB.54.11169

:. J. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.45, issue.23, p.13244, 1992.
DOI : 10.1103/PhysRevB.45.13244

:. G. Kresse and J. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, vol.59, issue.3, pp.1758-17953, 1994.
DOI : 10.1103/PhysRevB.59.1758

:. E. Sjöstedt, L. Nordström, and D. J. Singh, An alternative way of linearizing the augmented plane-wave method, Solid State Communications, vol.114, issue.1, p.15, 2000.
DOI : 10.1016/S0038-1098(99)00577-3

P. Madsen, K. Blaha, E. Schwarz, L. Sjöstedt, and . Nordström, Efficient linearization of the augmented plane-wave method, Physical Review B, vol.64, issue.19, p.195134, 2001.
DOI : 10.1103/PhysRevB.64.195134

K. Schwarz, P. Blaha, and G. K. Madsen, Electronic structure calculations of solids using the WIEN2k package for material sciences, Computer Physics Communications, vol.147, issue.1-2, p.71, 2002.
DOI : 10.1016/S0010-4655(02)00206-0

:. P. Blaha, K. Schwarz, G. K. Madsen, D. Kvasnicka, and J. Luitz, An augmented plane wave plus local orbitals program for calculating crystal properties, Austria, 2001.

:. J. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, p.3865, 1996.
DOI : 10.1103/PhysRevLett.77.3865

:. N. Skorodumova, S. I. Simak, B. I. Lundqvist, I. A. Abrikosov, and B. Johansson, Quantum Origin of the Oxygen Storage Capability of Ceria, Physical Review Letters, vol.89, issue.16, pp.166601-166602, 2002.
DOI : 10.1103/PhysRevLett.89.166601