J. Crocombette, T. D. Chartier, and A. , Phys. Rev. B, vol.83, p.184107, 2011.

M. Freyss, T. Petit, and C. , J. Nucl. Mater, vol.347, pp.44-51, 2005.

B. Dorado, G. Jomard, M. Freyss, and M. Bertolus, Phys. Rev. B, vol.82, p.35114, 2010.

P. Nerikar, T. Watanabe, J. Tulenko, S. Phillpot, and S. Sinnott, J. Nucl. Mater, vol.384, pp.61-70, 2009.

M. Iwasawa, Y. Chen, Y. Kaneta, T. Ohnuma, H. Geng et al., Mater. Trans, vol.47, pp.2651-2658, 2006.

B. Dorado, D. Andersson, C. Stanek, M. Bertolus, B. Uberuaga et al., Phys. Rev. B, vol.86, p.35110, 2012.

J. Crocombette, Phys. Rev. B, vol.85, p.144101, 2012.

B. Dorado, M. Freyss, B. Amadon, M. Bertolus, G. Jomard et al., J. Phys.: Condens. Matter, vol.25, p.333201, 2013.

J. Wiktor, E. Vathonne, M. Freyss, J. , G. Bertolus et al., MRS Proc, vol.1645, p.1, 2014.

C. Guéneau, M. Baichi, D. Labroche, C. , C. Sundman et al., J. Nucl. Mater, vol.304, p.161, 2002.

S. Na-phattalung, M. Smith, K. Kim, M. Du, S. Wei et al., Phys. Rev. B, vol.73, p.125205, 2006.

M. Hong, S. Phillpot, C. Lee, P. Nerikar, B. Uberuaga et al., Phys. Rev. B, vol.85, p.144110, 2012.

M. Pukari, P. Olsson, and N. Sandberg, J. Nucl. Mater, vol.438, p.7, 2013.

G. Kresse and D. Joubert, Phys. Rev. B, vol.59, pp.1758-75, 1999.

P. Blöchl, Phys. Rev. B, vol.50, pp.17953-79, 1994.

G. Kresse and J. Furthmüller, Phys. Rev. B, vol.54, pp.11169-86, 1996.

G. Kresse and J. Hafner, Phys. Rev. B, vol.47, pp.558-61, 1993.

G. Kresse and J. Furthmüller, Comput. Mater. Sci, vol.6, pp.15-50, 1996.

J. Perdew, B. K. Ernzerhof, and M. , Phys. Rev. Lett, vol.77, pp.3865-3873, 1996.

A. Liechtenstein, V. Anisimov, and J. Zaanen, Phys. Rev. B, vol.52, pp.5467-70, 1995.

S. Dudarev, D. Manh, and A. Sutton, Phil. Mag. B, vol.75, p.613, 1997.

A. Kotani and T. Yamazaki, Prog. Theor. Phys. Suppl, vol.108, p.117, 1992.

G. Jomard, B. Amadon, F. Bottin, and M. Torrent, Phys. Rev. B, vol.78, p.75125, 2008.

B. Amadon, F. Jollet, and M. Torrent, Phys. Rev. B, vol.77, p.155104, 2008.

B. Dorado, B. Amadon, M. Freyss, and M. Bertolus, Phys. Rev. B, vol.79, p.235125, 2009.

K. Ikushima, S. Tsutsui, Y. Haga, H. Yasuoka, R. Walstedt et al., , 2001.

, Phys. Rev. B, vol.63, p.104404

R. Laskowski, G. Madsen, P. Blaha, and K. Schwarz, Phys. Rev. B, vol.69, p.140408, 2004.

D. Gryaznov, E. Heifets, and D. Sedmidubsky, Phys. Chem. Chem. Phys, vol.12, pp.12273-12281, 2010.

J. Boettger, Eur. Phys. J. B: Condens. Matter Complex Syst, vol.36, pp.15-20, 2003.

H. Monkhorst and J. Pack, Phys. Rev. B, vol.13, p.5188, 1976.

M. Idiri, L. Bihan, T. Heathman, S. Rebizant, and J. , Phys. Rev. B, vol.70, p.14113, 2004.

S. Kurth, J. Perdew, and P. Blaha, Int. J. Quantum Chem, vol.75, pp.889-909, 1999.

L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B, vol.73, p.195107, 2006.

S. Taylor and F. Bruneval, Phys. Rev. B, vol.84, p.75155, 2011.

J. Wiktor, G. Jomard, M. Torrent, and M. Bertolus, Phys. Rev. B, vol.87, p.235207, 2013.

L. M. Gillan and N. , J. Phys. C, vol.18, p.973, 1985.

S. Lany and A. Zunger, Model. Simul. Mater. Sci. Eng, vol.17, p.84002, 2009.

B. Carter, C. , G. Norton, and M. , Ceramic Materials: Science and Engineering, 2007.

H. Komsa, T. Rantala, and A. Pasquarello, Phys. Rev. B, vol.86, p.45112, 2012.

N. Hampton, G. Saunders, J. Harding, and A. Stoneham, J. Nucl. Mater, vol.149, pp.18-20, 1987.

D. Andersson, B. Uberuaga, P. Nerikar, U. , C. Stanek et al., Phys. Rev. B, vol.84, p.54105, 2011.

A. Becke, Advanced Series in Physical Chemistry, 1995.

W. Koch and M. Holthausen, A Chemist's Guide to Density Functional Theory, 1989.

K. Clausen, W. Hayes, J. E. Macdonald, O. R. Hutchings, and M. , Phys. Rev. Lett, vol.52, pp.1238-1279, 1984.

G. Murch and C. , J. Chem. Soc. Faraday Trans. 2, vol.83, pp.1157-69, 1987.

H. Matzke, J. Chem. Soc. Lond. Faraday Trans. 2, vol.83, pp.1121-1163, 1987.

D. Staicu, T. Wiss, V. Rondinella, J. Hiernaut, R. Konings et al., J. Nucl. Mater, vol.397, pp.8-18, 2010.

R. Konings and O. Benes, J. Phys. Chem. Solids, vol.74, pp.653-658, 2013.