D. Olander, Nuclear fuels ? Present and future, J. Nucl. Mater, vol.389, pp.1-22, 2009.

P. Martin, S. Grandjean, C. Valot, G. Carlot, M. Ripert et al., XAS study of (U 1?y Pu y )O 2 solid solutions, J. Alloys Compd, 2007.

T. L. Markin and R. S. Street, The uranium-plutonium-oxygen ternary phase diagram, J. Inorg. Nucl. Chem, 1967.

L. Vegard, Die Konstitution der Mischkristalle und die Raumfu? llung der Atome, Eur. Phys. J. A, vol.5, pp.17-26, 1921.

J. C. Killeen, The effect of niobium oxide additions on the electrical conductivity of UO 2, J. Nucl. Mater, vol.88, pp.185-192, 1980.

E. Vathonne, J. Wiktor, M. Freyss, G. Jomard, and M. Bertolus, DFT + U investigation of charged point defects and clusters in UO 2, J. Phys.: Condens. Matter, vol.26, p.325501, 2014.
URL : https://hal.archives-ouvertes.fr/cea-02066524

B. Dorado, tude des proprie?te?sproprie?te?proprie?te?s de transport atomique dans la dioxyde d'uranium par le calcul de structure eíectronique: influence des fortes correíations, J. Nucl. Mater, vol.11, issue.8, pp.53-58, 1964.

T. M. Mccleskey, E. Bauer, Q. Jia, A. K. Burrell, and B. L. Scott, Optical band gap of NpO 2 and PuO 2 from optical absorbance of epitaxial films, J. Appl. Phys, p.13515, 2013.

B. Dorado and P. Garcia, First-principles DFT+U modeling of actinide-based alloys: Application to paramagnetic phases of UO 2 and (U,Pu) mixed oxides, Phys. Rev. B: Condens. Matter Mater. Phys, vol.87, 2013.

Y. Yang, B. Wang, and P. Zhang, Electronic and mechanical properties of ordered (Pu,U)O 2 compounds: A density functional theory + U study, J. Nucl. Mater, vol.433, pp.345-350, 2013.

C. Gue?neaugue?neau, M. Baichi, D. Labroche, C. Chatillon, and B. Sundman, Thermodynamic assessment of the uranium?oxygen system, J. Nucl. Mater, vol.304, pp.161-175, 2002.

C. Gue?neaugue?neau, C. Chatillon, and B. Sundman, Thermodynamic modelling of the plutonium?oxygen system, J. Nucl. Mater, vol.378, pp.257-272, 2008.

C. Gue?neaugue?neau, N. Dupin, B. Sundman, C. Martial, and J. Dumas, Thermodynamic modelling of advanced oxide and carbide nuclear fuels: Description of the U?Pu?O?C systems, J. Nucl. Mater, pp.419-145, 2011.

G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B: Condens. Matter Mater. Phys, vol.59, issue.16, pp.17953-17979, 1758.

G. Kresse, J. Hafner, and . Initio, Phys. Rev. B: Condens. Matter Mater. Phys, vol.47, pp.558-561, 1993.

G. Kresse and J. Furthmu?-ller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci, vol.6, pp.15-50, 1996.

G. Kresse and J. Furthmu?-ller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B: Condens. Matter Mater. Phys, vol.54, pp.11169-11186, 1996.

J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, vol.77, pp.3865-3868, 1996.

V. I. Anisimov, J. Zaanen, and O. K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I, Phys. Rev. B: Condens. Matter Mater. Phys, vol.44, pp.943-954, 1991.

A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Densityfunctional theory and strong interactions: Orbital ordering in MottHubbard insulators, Phys. Rev. B: Condens. Matter Mater. Phys, vol.52, 1995.

S. L. Dudarev, G. A. Botton, S. Y. Savrasov, Z. Szotek, W. M. Temmerman et al., Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles

. Lsda-+-u, E. Sic-lsda, and . Study, UO 2 and NiO, Phys. Status Solidi A, vol.166, pp.429-443, 1998.

A. Kotani and H. Ogasawara, Theory of core-level spectroscopy in actinide systems, Phys. B, pp.186-202, 1993.

G. Jomard, B. Amadon, F. Bottin, and M. Torrent, Structural, thermodynamic, and electronic properties of plutonium oxides from first principles, Phys. Rev. B: Condens. Matter Mater. Phys, p.75125, 2008.

B. Amadon, F. Jollet, and M. Torrent, 27) Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange, Phys. Rev. B: Condens. Matter Mater. Phys, vol.77, pp.5648-5652, 1993.

J. P. Perdew and A. Zunger, Self-interaction correction to densityfunctional approximations for many-electron systems, Phys. Rev. B: Condens. Matter Mater. Phys, vol.23, pp.5048-5079, 1981.
DOI : 10.1103/physrevb.23.5048
URL : http://link.aps.org/pdf/10.1103/PhysRevB.23.5048

B. Amadon, J. Klimes?, D. R. Bowler, A. Michaelides, J. Klimes? et al., A self-consistent DFT + DMFT scheme in the projector augmented wave method: applications to cerium, Ce 2 O 3 and Pu 2 O 3 with the Hubbard I solver and comparison to DFT + U, Phys. Rev. B: Condens. Matter Mater. Phys, vol.24, issue.30, p.83, 2010.

Y. Zhang and W. Yang, Comment on ? ? Generalized Gradient Approximation Made Simple, Phys. Rev. Lett, vol.80, pp.890-890, 1998.
DOI : 10.1103/physrevlett.80.890

D. A. Andersson, J. Lezama, B. P. Uberuaga, C. Deo, S. D. Conradson et al., First-principles calculation and experimental study of oxygen diffusion in uranium dioxide, Phys. Rev. B: Condens. Matter Mater. Phys, vol.79, issue.34, p.35126, 2009.

J. Wang, R. C. Ewing, and U. Becker, 88, 024109. (36) Boettger, J. C.; Ray, A. K. All-electron LCGTO calculations for uranium dioxide, Phys. Rev. B: Condens. Matter Mater. Phys, vol.80, pp.824-830, 2000.

I. D. Prodan, G. E. Scuseria, J. A. Sordo, K. N. Kudin, and R. L. Martin, Lattice defects and magnetic ordering in plutonium oxides: A hybrid density-functional-theory study of strongly correlated materials, J. Chem. Phys, p.14703, 2005.

I. D. Prodan, G. E. Scuseria, and R. L. Martin, 39) Lei, S. E ? tudes par calcul de structure eíectronique des dioxydes d'uranium et de ce?riumce?rium contenant des de?fautsde?fauts et des impurete?simpurete?s, Phys. Rev. B: Condens. Matter Mater. Phys, vol.73, issue.40, pp.267-277, 1970.

T. Truphe?mustruphe?mus, R. C. Belin, J. Richaud, M. Reynaud, and M. Martinez, Structural studies of the phase separation in the UO 2 ?PuO 2 ?Pu 2 O 3 ternary system, J. Nucl. Mater, vol.432, pp.378-387, 2013.

J. Vigier, P. Martin, L. Martel, D. Prieur, A. C. Scheinost et al., )O 2-x Mixed Oxides, Structural Investigation of, vol.54, pp.5358-5365, 2015.

A. Zunger, S. Wei, L. G. Ferreira, and J. E. Bernard, Special quasirandom structures, Phys. Rev. Lett, vol.65, pp.353-356, 1990.
DOI : 10.1103/physrevlett.65.353

J. Von-pezold, A. Dick, M. Fria?kfria?k, and J. Neugebauer, Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti, Phys. Rev. B: Condens. Matter Mater. Phys, p.94203, 2010.

P. Soven, Coherent-Potential Model of Substitutional Disordered Alloys, Phys. Rev, vol.156, pp.809-813, 1967.
DOI : 10.1103/physrev.156.809

D. W. Taylor, Vibrational Properties of Imperfect Crystals with Large Defect Concentrations. Phys. Rev. 1967, 156, 1017?1029. (47) Nordheim, L. Zur Elektronentheorie der Metalle. II, Ann. Phys, vol.401, pp.641-678, 1931.
DOI : 10.1103/physrev.156.1017

M. Jaros, Electronic properties of semiconductor alloy systems, Rep. Prog. Phys, vol.48, pp.1091-1154, 1985.

P. Santini, S. Carretta, G. Amoretti, R. Caciuffo, N. Magnani et al., Multipolar interactions in f-electron systems: The paradigm of actinide dioxides, Rev. Mod. Phys, vol.81, pp.807-863, 2009.

R. Caciuffo, G. Amoretti, P. Santini, G. H. Lander, and J. Kulda, Du Plessis, P. de V Magnetic excitations and dynamical Jahn-Teller distortions in UO 2, Phys. Rev. B: Condens. Matter Mater. Phys, vol.59, pp.13892-13900, 1999.

S. B. Wilkins, R. Caciuffo, C. Detlefs, J. Rebizant, E. Colineau et al., Direct observation of electricquadrupolar order in UO 2, Phys. Rev. B: Condens. Matter Mater. Phys, p.60406, 2006.

R. Laskowski, G. K. Madsen, P. Blaha, and K. Schwarz, Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study, Phys. Rev. B: Condens. Matter Mater. Phys, p.140408, 2004.

S. Kern, R. A. Robinson, H. Nakotte, G. H. Lander, B. Cort et al., Crystal-field transition in PuO 2, Phys. Rev. B: Condens. Matter Mater. Phys, vol.59, pp.104-106, 1999.

M. Colarieti-tosti, O. Eriksson, L. Nordstro?-m, J. Wills, M. S. Brooks et al., Neutron diffraction study on U 0.5 Np 0.5 O 2 at low temperatures, Phys. Rev. B: Condens. Matter Mater. Phys, vol.65, issue.55, pp.373-378, 1984.

A. Tabuteau, . Jove?, J. Jove?, M. Page?-s, C. H. De-novion et al., Mo? ssbauer and magnetization studies of the U 1?x Np x O 2 fluorites, Solid State Commun, vol.50, pp.357-361, 1984.

A. Boeuf, R. Caciuffo, M. Page?-s, J. Rebizant, F. Rustichelli et al., Neutron Diffraction Study of the U 1-x Np x O 2 Fluorites, Europhys. Lett, p.221, 1987.

B. Dorado, B. Amadon, M. Freyss, and M. Bertolus, DFT+U calculations of the ground state and metastable states of uranium dioxide, Phys. Rev. B: Condens. Matter Mater. Phys, vol.79, p.235125, 2009.

, J. Appl. Phys, vol.49, pp.1463-1465, 1978.

C. Duriez, J. Alessandri, T. Gervais, and Y. Philipponneau, Thermal conductivity of hypostoichiometric low Pu content (U,Pu)-O 2?x mixed oxide, J. Nucl. Mater, vol.277, pp.143-158, 2000.

M. Kato and K. Konashi, Lattice parameters of (U, Pu, Am, Np)O 2?x, J. Nucl. Mater, vol.385, pp.117-121, 2009.

N. H. Brett and A. C. Fox, Oxidation products of plutonium dioxide-uranium dioxide solid solutions in air at 750°C, J. Inorg. Nucl. Chem, vol.28, pp.1191-1203, 1966.

F. Thuemmler, H. Kleykamp, and P. Hofmann, Chemical factors influence on the irradiation behaviour of oxide fuels, J. Nucl. Mater, vol.81, pp.215-230, 1979.

E. ?. Murray, K. Lee, and D. C. Langreth, Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules, J. Chem. Theory Comput, 2009.

E. Vathonne, par calcul de structure eíectronique des de?ga?de?ga? ts d'irradiation dans le combustible nucleáire UO 2 : comportement des de?fautsde?fauts ponctuels et gaz de fission, J. Appl. Phys, vol.47, issue.66, pp.4353-4358, 1976.

M. Idiri, T. Le-bihan, S. Heathman, J. Rebizant, B. Sun et al., First-principles local density approximation+U and generalized gradient approximation+U study of plutonium oxides, Phys. Rev. B: Condens. Matter Mater. Phys, vol.70, issue.68, p.84705, 2004.

D. G. Martin, The elastic constants of polycrystalline UO 2 and (U, Pu) mixed oxides: a review and recommendations. High temperatures-High pressures, vol.21, pp.13-24, 1989.

S. Yu, J. G. Tobin, J. C. Crowhurst, S. Sharma, J. K. Dewhurst et al., f-f origin of the insulating state in uranium dioxide: X-ray absorption experiments and first-principles calculations, Phys. Rev. B: Condens. Matter Mater. Phys, p.165102, 2011.

B. L. Scott, J. Joyce, T. D. Durakiewicz, R. L. Martin, T. M. Mccleskey et al., High quality epitaxial thin films of actinide oxides, carbides, and nitrides: Advancing understanding of electronic structure of f-element materials, Coord. Chem. Rev, vol.266, pp.137-154, 2014.

Z. Dridi, B. Bouhafs, P. Ruterana, E. Iliopoulos, A. Adikimenakis et al., First-principles investigation of lattice constants and bowing parameters in wurtzite Al x Ga 1?x N, In x Ga 1?x N and In x Al 1?x N alloys, Hypostoichiometric Uranium?Plutonium?Americium, vol.18, 2003.

E. J. Huber and C. E. Holley, Enthalpies of formation of triuranium octaoxide and uranium dioxide, J. Chem. Thermodyn, 1969.

G. K. Johnson, E. H. Van-deventer, O. L. Kruger, and W. N. Hubbard, The enthalpies of formation of plutonium dioxide and plutonium mononitride, J. Chem. Thermodyn, vol.1, pp.89-98, 1969.

P. Chereau, G. Deán, M. De-franco, and P. Gerdanian, Hightemperature microcalorimetric measurements of partial molar enthalpy of solution, ?H(O 2 ), in plutonium + oxygen, J. Chem. Thermodyn, vol.9, pp.211-219, 1977.

J. Moellmann, S. Ehrlich, R. Tonner, S. Grimme, G. Zhang et al., A DFT-D study of structural and energetic properties of TiO 2 modifications, J. Phys.: Condens. Matter, vol.24, issue.79, p.526, 2002.

P. Martin, M. Ripert, T. Petit, T. Reich, C. Hennig et al., A XAS study of the local environments of cations in (U,Ce)O 2, J. Nucl. Mater, vol.312, pp.103-110, 2003.

N. Metropolis and S. Ulam, The Monte Carlo Method, J. Am. Stat. Assoc, vol.44, pp.335-341, 1949.