Y. Zhang, J. Wallenius, and M. Jolkkonen, Transmutation of americium in a large sized sodium-cooled fast reactor loaded with nitride fuel, Ann. Nucl. Energy, vol.53, pp.26-34, 2013.

P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev, vol.136, issue.3B, p.864, 1964.

W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev, vol.140, issue.4A, p.1133, 1965.

R. Ducher, R. Dubourg, M. Barrachin, and A. Pasturel, First-principles study of defect behavior in irradiated uranium monocarbide, Phys. Rev. B, vol.83, issue.10, p.104107, 2011.
URL : https://hal.archives-ouvertes.fr/hal-00640181

R. A. Evarestov, A. V. Bandura, M. Losev, E. Kotomin, Y. F. Zhukovskii et al., A first-principles DFT study of un bulk and (001) surface: comparative LCAO and PW calculations, J. Comput. Chem, vol.29, issue.13, pp.2079-2087, 2008.

R. Evarestov, M. Losev, A. Panin, N. Mosyagin, and A. Titov, Electronic structure of crystalline uranium nitride: LCAO DFT calculations, Phys. Status Solidi B, vol.245, issue.1, pp.114-122, 2008.

M. Freyss, First-principles study of uranium carbide: accommodation of point defects and of helium, xenon, and oxygen impurities, Phys. Rev. B, vol.81, issue.1, p.14101, 2010.

M. Freyss, T. Petit, and J. Crocombette, Point defects in uranium dioxide: ab initio pseudopotential approach in the generalized gradient approximation, J. Nucl. Mater, vol.347, issue.1, pp.44-51, 2005.

E. Kotomin, R. Grimes, Y. Mastrikov, and N. Ashley, Atomic scale dft simulations of point defects in uranium nitride, J. Phys. Condens. Matter, vol.19, issue.10, p.106208, 2007.

V. I. Anisimov, J. Zaanen, and O. K. Andersen, Band theory and mott insulators: hubbard U instead of stoner I, Phys. Rev. B, vol.44, issue.3, p.943, 1991.

V. Anisimov, I. Solovyev, M. Korotin, M. Czy-_-zyk, and G. Sawatzky, Density-functional theory and NiO photoemission spectra, Phys. Rev. B, vol.48, issue.23, p.16929, 1993.

I. Solovyev, P. Dederichs, and V. Anisimov, Corrected atomic limit in the localdensity approximation and the electronic structure of d impurities in Rb, Phys. Rev. B, vol.50, issue.23, p.16861, 1994.

J. Hubbard, Electron correlations in narrow energy bands, Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences, vol.276, pp.238-257, 1963.

J. Hubbard, Electron correlations in narrow energy bands. IV. The atomic representation, Proceedings of the Royal Society of London A: Mathematical, vol.285, pp.542-560, 1965.

S. Dudarev, G. Botton, S. Savrasov, C. Humphreys, and A. Sutton, Electron-energyloss spectra and the structural stability of nickel oxide: an LSDAþU study, Phys. Rev. B, vol.57, issue.3, p.1505, 1998.

A. Liechtenstein, V. Anisimov, and J. Zaanen, Density-functional theory and strong interactions: orbital ordering in mott-hubbard insulators, Phys. Rev. B, vol.52, issue.8, p.5467, 1995.

D. Gryaznov, E. Heifets, and D. Sedmidubsky, Density functional theory calculations on magnetic properties of actinide compounds, Phys. Chem. Chem. Phys, vol.12, issue.38, pp.12273-12278, 2010.

Y. Lu, B. Wang, R. Li, H. Shi, and P. Zhang, Structural, electronic, mechanical, and thermodynamic properties of UN2: systematic density functional calculations, J. Nucl. Mater, vol.410, issue.1, pp.46-51, 2011.

P. F. Weck, E. Kim, N. Balakrishnan, F. Poineau, C. B. Yeamans et al., First-principles study of single-crystal uranium mono-and dinitride, Chem. Phys. Lett, vol.443, issue.1, pp.82-86, 2007.

X. Wen, R. L. Martin, T. M. Henderson, and G. E. Scuseria, Density functional theory studies of the electronic structure of solid state actinide oxides, Chem. Rev, vol.113, issue.2, pp.1063-1096, 2012.

X. Wen, R. L. Martin, G. E. Scuseria, S. P. Rudin, and E. R. Batista, A screened hybrid dft study of actinide oxides, nitrides, and carbides, J. Phys. Chem. C, vol.117, issue.25, pp.13122-13128, 2013.

B. Meredig, A. Thompson, H. Hansen, C. Wolverton, and A. Van-de-walle, Method for locating low-energy solutions within DFTþU, Phys. Rev. B, vol.82, issue.19, p.195128, 2010.

F. Jollet, G. Jomard, B. Amadon, J. Crocombette, and D. Torumba, Hybrid functional for correlated electrons in the projector augmented-wave formalism: study of multiple minima for actinide oxides, Phys. Rev. B, vol.80, issue.23, p.235109, 2009.

B. Dorado, B. Amadon, M. Freyss, and M. Bertolus, DFTþU calculations of the ground state and metastable states of uranium dioxide, Phys. Rev. B, vol.79, issue.23, p.235125, 2009.

B. Dorado, M. Freyss, B. Amadon, M. Bertolus, G. Jomard et al., Advances in first-principles modelling of point defects in uo2: f electron correlations and the issue of local energy? minima, J. Phys. Condens. Matter, vol.25, issue.33, p.333201, 2013.
URL : https://hal.archives-ouvertes.fr/cea-02066753

J. Rabone and M. Krack, A procedure for bypassing metastable states in local basis set DFTþU calculations and its application to uranium dioxide surfaces, Comput. Mater. Sci, vol.71, pp.157-164, 2013.

H. Y. Geng, Y. Chen, Y. Kaneta, and M. Kinoshita, Structural behavior of uranium dioxide under pressure by LSDAþU calculations, Phys. Rev. B, vol.75, issue.5, p.54111, 2007.

D. Gryaznov, E. Heifets, and E. Kotomin, The first-principles treatment of the electron-correlation and spineorbital effects in uranium mononitride nuclear fuels, Phys. Chem. Chem. Phys, vol.14, issue.13, pp.4482-4490, 2012.

G. Jomard, B. Amadon, F. Bottin, and M. Torrent, Structural, thermodynamic, and electronic properties of plutonium oxides from first principles, Phys. Rev. B, vol.78, issue.7, p.75125, 2008.

M. Klipfel, V. D. Marcello, A. Schubert, J. Van-de-laar, and P. V. Uffelen, Towards a multiscale approach for assessing fission product behaviour in UN, J. Nucl. Mater, vol.442, issue.13, pp.253-261, 2013.

M. Klipfel and P. Van-uffelen, Ab initio modelling of volatile fission products in uranium mononitride, J. Nucl. Mater, vol.422, issue.1, pp.137-142, 2012.

E. Evillon, R. Ducher, M. Barrachin, and R. Dubourg, First-principles study of the stability of fission products in uranium monocarbide, J. Nucl. Mater, vol.426, issue.1, pp.189-197, 2012.

G. Brillant, F. Gupta, and A. Pasturel, Fission products stability in uranium dioxide, J. Nucl. Mater, vol.412, issue.1, pp.170-176, 2011.
URL : https://hal.archives-ouvertes.fr/hal-00640089

G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, vol.59, issue.3, p.1758, 1999.

G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci, vol.6, issue.1, pp.15-50, 1996.

G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, vol.54, issue.16, p.11169, 1996.

G. Kresse and J. Hafner, Ab initio molecular-dynamics simulation of the liquidmetaleamorphous-semiconductor transition in germanium, Phys. Rev. B, vol.49, issue.20, p.14251, 1994.

H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B, vol.13, issue.12, p.5188, 1976.

M. Methfessel and A. Paxton, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B, vol.40, issue.6, p.3616, 1989.

N. Curry, An investigation of the magnetic structure of uranium nitride by neutron diffraction, Proc. Phys. Soc, vol.86, issue.6, p.1193, 1965.

Q. Yin, A. Kutepov, K. Haule, G. Kotliar, S. Y. Savrasov et al., Electronic correlation and transport properties of nuclear fuel materials, Phys. Rev. B, vol.84, issue.19, p.195111, 2011.

P. Norton, R. Tapping, D. Creber, and W. L. Buyers, Nature of the 5f electrons in uranium nitride: a photoelectron spectroscopic study of UN, U, UO 2 , ThN, and Th, Phys. Rev. B, vol.21, issue.6, p.2572, 1980.

A. E. Thompson and C. Wolverton, First-principles study of noble gas impurities and defects in uo 2, Phys. Rev. B, vol.84, issue.13, p.134111, 2011.

H. Knott, G. Lander, M. Mueller, and O. Vogt, Search for lattice distortions in UN, UAs, and USb at low temperatures, Phys. Rev. B, vol.21, issue.9, p.4159, 1980.

H. Matzke, Science of Advanced Lmfbr Fuels, 1986.

W. Sun, I. D. Marco, and P. Korzhavyi, A ldaþ u and ldaþ dmft study of uranium mononitride: from nonmagnetic to paramagnetic and ferromagnetic, MRS Proceedings 1683 (2014) mrss14e1683

S. Hayes, J. Thomas, and K. Peddicord, Material property correlations for uranium mononitride: ii. mechanical properties, J. Nucl. Mater, vol.171, issue.2e3, pp.271-288, 1990.

R. A. Evarestov, A. V. Bandura, M. Losev, E. Kotomin, Y. F. Zhukovskii et al., A first-principles dft study of un bulk and (001) surface: comparative lcao and pw calculations, J. Comput. Chem, vol.29, issue.13, pp.2079-2087, 2008.

C. Varvenne, F. Bruneval, M. Marinica, and E. Clouet, Point defect modeling in materials: coupling ab initio and elasticity approaches, Phys. Rev. B, vol.88, p.134102, 2013.
URL : https://hal.archives-ouvertes.fr/hal-00875386

D. Simonovic and M. H. Sluiter, Impurity diffusion activation energies in Al from first principles, Phys. Rev. B, vol.79, p.54304, 2009.