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C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse et al., First-principles calculations for point defects in solids, Reviews of Modern Physics, vol.86, issue.1, p.253, 2014.
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K. Carling, G. Wahnström, T. R. Mattsson, A. E. Mattsson, N. Sandberg et al., Vacancies in Metals: From First-Principles Calculations to Experimental Data, Physical Review Letters, vol.85, issue.18, p.3862, 2000.
DOI : 10.1103/PhysRevLett.85.3862

A. V. Ruban, Thermal vacancies in random alloys in the single-site mean-field approximation, Physical Review B, vol.93, issue.13, p.134115, 2016.
DOI : 10.1103/PhysRevB.93.134115

R. Armiento and A. E. Mattsson, Functional designed to include surface effects in self-consistent density functional theory, Physical Review B, vol.72, issue.8, p.85108, 2005.
DOI : 10.1103/PhysRevB.72.085108

A. E. Mattsson, R. R. Wixom, and R. Armiento, Electronic surface error in the Si interstitial formation energy, Physical Review B, vol.77, issue.15, p.155211, 2008.
DOI : 10.1103/PhysRevB.77.155211

R. Nazarov, T. Hickel, and J. Neugebauer, Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes, Physical Review B, vol.85, issue.14, p.144118, 2012.
DOI : 10.1103/PhysRevB.85.144118

T. Korhonen, M. Puska, and R. M. Nieminen, Vacancy-formation energies for fcc and bcc transition metals, Physical Review B, vol.51, issue.15, p.9526, 1995.
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B. Dorado, M. Freyss, B. Amadon, M. Bertolus, G. Jomard et al., : f electron correlations and the issue of local energy minima, Journal of Physics: Condensed Matter, vol.25, issue.33, p.333201, 2013.
DOI : 10.1088/0953-8984/25/33/333201

L. Pourovskii, J. Mravlje, M. Ferrero, O. Parcollet, and I. Abrikosov, -Fe, Physical Review B, vol.90, issue.15, p.155120, 2014.
DOI : 10.1103/PhysRevB.90.155120

URL : https://hal.archives-ouvertes.fr/cea-01232421

V. L. Moruzzi, P. M. Marcus, K. Schwarz, and P. Mohn, Ferromagnetic phases of bcc and fcc Fe, Co, and Ni, Physical Review B, vol.34, issue.3, p.1784, 1986.
DOI : 10.1103/PhysRevB.34.1784

L. Stixrude, R. E. Cohen, and D. J. Singh, Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation, Physical Review B, vol.50, issue.9, p.6442, 1994.
DOI : 10.1103/PhysRevB.50.6442

P. Söderlind, J. A. Moriarty, and J. M. Wills, First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties, Physical Review B, vol.53, issue.21, p.14063, 1996.
DOI : 10.1103/PhysRevB.53.14063

A. A. Katanin, A. I. Poteryaev, A. V. Efremov, A. O. Shorikov, S. L. Skornyakov et al., -iron: First-principles route to an effective model, Physical Review B, vol.81, issue.4, p.45117, 2010.
DOI : 10.1103/PhysRevB.81.045117

I. Leonov, A. Poteryaev, V. Anisimov, and D. Vollhardt, Structural Phase Transition in Paramagnetic Iron, Physical Review Letters, vol.106, issue.10, p.106405, 2011.
DOI : 10.1103/PhysRevLett.106.106405

L. Pourovskii, T. Miyake, S. Simak, A. V. Ruban, L. Dubrovinsky et al., Electronic properties and magnetism of iron at the Earth's inner core conditions, Physical Review B, vol.87, issue.11, p.115130, 2013.
DOI : 10.1103/PhysRevB.87.115130

I. I. Mazin, D. A. Papaconstantopoulos, and M. J. , Superconductivity in compressed iron:???Role of spin fluctuations, Physical Review B, vol.65, issue.10, p.100511, 2002.
DOI : 10.1103/PhysRevB.65.100511

C. Domain and C. Becquart, calculations of defects in Fe and dilute Fe-Cu alloys, Physical Review B, vol.65, issue.2, p.24103, 2001.
DOI : 10.1103/PhysRevB.65.024103

P. Söderlind, L. Yang, J. A. Moriarty, and J. Wills, First-principles formation energies of monovacancies in bcc transition metals, Physical Review B, vol.61, issue.4, p.2579, 2000.
DOI : 10.1103/PhysRevB.61.2579

D. Kandaskalov, C. Mijoule, and D. Connétable, Study of multivacancies in alpha Fe, Journal of Nuclear Materials, vol.441, issue.1-3, p.168, 2013.
DOI : 10.1016/j.jnucmat.2013.05.030

URL : https://hal.archives-ouvertes.fr/hal-01170461

S. Kim and W. Buyers, Vacancy formation energy in iron by positron annihilation, Journal of Physics F: Metal Physics, vol.8, issue.5, p.103, 1978.
DOI : 10.1088/0305-4608/8/5/001

L. De-schepper, D. Segers, L. Dorikens-vanpraet, M. Dorikens, G. Knuyt et al., -iron in thermal equilibrium, Physical Review B, vol.27, issue.9, p.5257, 1983.
DOI : 10.1103/PhysRevB.27.5257

URL : https://hal.archives-ouvertes.fr/in2p3-00778547

H. Schaefer, Investigation of Thermal Equilibrium Vacancies in Metals by Positron Annihilation, Physica Status Solidi (a), vol.56, issue.70, p.47, 1987.
DOI : 10.1002/pssa.2211020104

A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions, Reviews of Modern Physics, vol.68, issue.1, p.13, 1996.
DOI : 10.1103/RevModPhys.68.13

V. Anisimov, A. Poteryaev, M. Korotin, A. Anokhin, and G. Kotliar, First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory, Journal of Physics: Condensed Matter, vol.9, issue.35, p.7359, 1997.
DOI : 10.1088/0953-8984/9/35/010

A. Lichtenstein and M. Katsnelson, calculations of quasiparticle band structure in correlated systems: LDA++ approach, Physical Review B, vol.57, issue.12, p.6884, 1998.
DOI : 10.1103/PhysRevB.57.6884

I. Leonov, A. I. Poteryaev, V. I. Anisimov, and D. Vollhardt, phase transition, Physical Review B, vol.85, issue.2, p.20401, 2012.
DOI : 10.1103/PhysRevB.85.020401

G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet et al., Electronic structure calculations with dynamical mean-field theory, Reviews of Modern Physics, vol.78, issue.3, p.865, 2006.
DOI : 10.1103/RevModPhys.78.865

S. Biermann, Electronic Structure of Transition Metal Compounds: DFT???DMFT Approach, Encyclopedia of Materials: Science and Technology, pp.1-9, 2006.
DOI : 10.1016/B0-08-043152-6/02104-5

F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak et al., Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials, Physical Review B, vol.74, issue.12, p.125120, 2006.
DOI : 10.1103/PhysRevB.74.125120

URL : https://hal.archives-ouvertes.fr/hal-01023353

V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, I. A. Nekrasov, Z. V. Pchelkina et al., Full orbital calculation scheme for materials with strongly correlated electrons, Physical Review B, vol.71, issue.12, p.125119, 2005.
DOI : 10.1103/PhysRevB.71.125119

D. A. Andersson and S. I. Simak, Monovacancy and divacancy formation and migration in copper: A first-principles theory, Physical Review B, vol.70, issue.11, p.115108, 2004.
DOI : 10.1103/PhysRevB.70.115108

M. Aichhorn, L. Pourovskii, V. Vildosola, M. Ferrero, O. Parcollet et al., Dynamical mean-field theory within an augmented plane-wave framework: Assessing electronic correlations in the iron pnictide LaFeAsO, Physical Review B, vol.80, issue.8, p.85101, 2009.
DOI : 10.1103/PhysRevB.80.085101

M. Aichhorn, L. Pourovskii, and A. Georges, Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO, Physical Review B, vol.84, issue.5, p.54529, 2011.
DOI : 10.1103/PhysRevB.84.054529

O. Parcollet, M. Ferrero, T. Ayral, H. Hafermann, I. Krivenko et al., TRIQS: A toolbox for research on interacting quantum systems, Computer Physics Communications, vol.196, p.398, 2015.
DOI : 10.1016/j.cpc.2015.04.023

URL : https://hal.archives-ouvertes.fr/cea-01232448

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

E. Gull, A. J. Millis, A. I. Lichtenstein, A. N. Rubtsov, M. Troyer et al., Continuous-time Monte??Carlo methods for quantum impurity models, Reviews of Modern Physics, vol.83, issue.2, p.349, 2011.
DOI : 10.1103/RevModPhys.83.349

M. Behrmann and F. Lechermann, induced by oxygen vacancies, Physical Review B, vol.92, issue.12, p.125148, 2015.
DOI : 10.1103/PhysRevB.92.125148

C. Wang, Y. Yang, Y. Zhang, and Y. Jia, A single vacancy diffusion near a Fe (110) surface: A molecular dynamics study, Computational Materials Science, vol.50, issue.2, p.291, 2010.
DOI : 10.1016/j.commatsci.2010.08.017

I. Leonov, V. Anisimov, and D. Vollhardt, First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials, Physical Review Letters, vol.112, issue.14, p.146401, 2014.
DOI : 10.1103/PhysRevLett.112.146401

K. Carling, G. Wahnström, T. R. Mattsson, A. E. Mattsson, N. Sandberg et al., Vacancies in Metals: From First-Principles Calculations to Experimental Data, Physical Review Letters, vol.85, issue.18, p.3862, 2000.
DOI : 10.1103/PhysRevLett.85.3862

A. V. Ruban, Thermal vacancies in random alloys in the single-site mean-field approximation, Physical Review B, vol.93, issue.13, p.134115, 2016.
DOI : 10.1103/PhysRevB.93.134115

R. Armiento and A. E. Mattsson, Functional designed to include surface effects in self-consistent density functional theory, Physical Review B, vol.72, issue.8, p.85108, 2005.
DOI : 10.1103/PhysRevB.72.085108

A. E. Mattsson, R. R. Wixom, and R. Armiento, Electronic surface error in the Si interstitial formation energy, Physical Review B, vol.77, issue.15, p.155211, 2008.
DOI : 10.1103/PhysRevB.77.155211

R. Nazarov, T. Hickel, and J. Neugebauer, Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes, Physical Review B, vol.85, issue.14, p.144118, 2012.
DOI : 10.1103/PhysRevB.85.144118

T. Korhonen, M. Puska, and R. M. Nieminen, Vacancy-formation energies for fcc and bcc transition metals, Physical Review B, vol.51, issue.15, p.9526, 1995.
DOI : 10.1103/PhysRevB.51.9526

B. Dorado, M. Freyss, B. Amadon, M. Bertolus, G. Jomard et al., : f electron correlations and the issue of local energy minima, Journal of Physics: Condensed Matter, vol.25, issue.33, p.333201, 2013.
DOI : 10.1088/0953-8984/25/33/333201

L. Pourovskii, J. Mravlje, M. Ferrero, O. Parcollet, and I. Abrikosov, -Fe, Physical Review B, vol.90, issue.15, p.155120, 2014.
DOI : 10.1103/PhysRevB.90.155120

URL : https://hal.archives-ouvertes.fr/cea-01232421

V. L. Moruzzi, P. M. Marcus, K. Schwarz, and P. Mohn, Ferromagnetic phases of bcc and fcc Fe, Co, and Ni, Physical Review B, vol.34, issue.3, p.1784, 1986.
DOI : 10.1103/PhysRevB.34.1784

L. Stixrude, R. E. Cohen, and D. J. Singh, Iron at high pressure: Linearized-augmented-plane-wave computations in the generalized-gradient approximation, Physical Review B, vol.50, issue.9, p.6442, 1994.
DOI : 10.1103/PhysRevB.50.6442

P. Söderlind, J. A. Moriarty, and J. M. Wills, First-principles theory of iron up to earth-core pressures: Structural, vibrational, and elastic properties, Physical Review B, vol.53, issue.21, p.14063, 1996.
DOI : 10.1103/PhysRevB.53.14063

A. A. Katanin, A. I. Poteryaev, A. V. Efremov, A. O. Shorikov, S. L. Skornyakov et al., -iron: First-principles route to an effective model, Physical Review B, vol.81, issue.4, p.45117, 2010.
DOI : 10.1103/PhysRevB.81.045117

I. Leonov, A. Poteryaev, V. Anisimov, and D. Vollhardt, Structural Phase Transition in Paramagnetic Iron, Physical Review Letters, vol.106, issue.10, p.106405, 2011.
DOI : 10.1103/PhysRevLett.106.106405

L. Pourovskii, T. Miyake, S. Simak, A. V. Ruban, L. Dubrovinsky et al., Electronic properties and magnetism of iron at the Earth's inner core conditions, Physical Review B, vol.87, issue.11, p.115130, 2013.
DOI : 10.1103/PhysRevB.87.115130

I. I. Mazin, D. A. Papaconstantopoulos, and M. J. , Superconductivity in compressed iron:???Role of spin fluctuations, Physical Review B, vol.65, issue.10, p.100511, 2002.
DOI : 10.1103/PhysRevB.65.100511

C. Domain and C. Becquart, calculations of defects in Fe and dilute Fe-Cu alloys, Physical Review B, vol.65, issue.2, p.24103, 2001.
DOI : 10.1103/PhysRevB.65.024103

P. Söderlind, L. Yang, J. A. Moriarty, and J. Wills, First-principles formation energies of monovacancies in bcc transition metals, Physical Review B, vol.61, issue.4, p.2579, 2000.
DOI : 10.1103/PhysRevB.61.2579

D. Kandaskalov, C. Mijoule, and D. Connétable, Study of multivacancies in alpha Fe, Journal of Nuclear Materials, vol.441, issue.1-3, p.168, 2013.
DOI : 10.1016/j.jnucmat.2013.05.030

URL : https://hal.archives-ouvertes.fr/hal-01170461

S. Kim and W. Buyers, Vacancy formation energy in iron by positron annihilation, Journal of Physics F: Metal Physics, vol.8, issue.5, p.103, 1978.
DOI : 10.1088/0305-4608/8/5/001

L. De-schepper, D. Segers, L. Dorikens-vanpraet, M. Dorikens, G. Knuyt et al., -iron in thermal equilibrium, Physical Review B, vol.27, issue.9, p.5257, 1983.
DOI : 10.1103/PhysRevB.27.5257

URL : https://hal.archives-ouvertes.fr/in2p3-00778547

H. Schaefer, Investigation of Thermal Equilibrium Vacancies in Metals by Positron Annihilation, Physica Status Solidi (a), vol.56, issue.70, p.47, 1987.
DOI : 10.1002/pssa.2211020104

A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions, Reviews of Modern Physics, vol.68, issue.1, p.13, 1996.
DOI : 10.1103/RevModPhys.68.13

V. Anisimov, A. Poteryaev, M. Korotin, A. Anokhin, and G. Kotliar, First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory, Journal of Physics: Condensed Matter, vol.9, issue.35, p.7359, 1997.
DOI : 10.1088/0953-8984/9/35/010

A. Lichtenstein and M. Katsnelson, calculations of quasiparticle band structure in correlated systems: LDA++ approach, Physical Review B, vol.57, issue.12, p.6884, 1998.
DOI : 10.1103/PhysRevB.57.6884

I. Leonov, A. I. Poteryaev, V. I. Anisimov, and D. Vollhardt, phase transition, Physical Review B, vol.85, issue.2, p.20401, 2012.
DOI : 10.1103/PhysRevB.85.020401

G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet et al., Electronic structure calculations with dynamical mean-field theory, Reviews of Modern Physics, vol.78, issue.3, p.865, 2006.
DOI : 10.1103/RevModPhys.78.865

S. Biermann, Electronic Structure of Transition Metal Compounds: DFT???DMFT Approach, Encyclopedia of Materials: Science and Technology, pp.1-9, 2006.
DOI : 10.1016/B0-08-043152-6/02104-5

F. Lechermann, A. Georges, A. Poteryaev, S. Biermann, M. Posternak et al., Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials, Physical Review B, vol.74, issue.12, p.125120, 2006.
DOI : 10.1103/PhysRevB.74.125120

URL : https://hal.archives-ouvertes.fr/hal-01023353

V. I. Anisimov, D. E. Kondakov, A. V. Kozhevnikov, I. A. Nekrasov, Z. V. Pchelkina et al., Full orbital calculation scheme for materials with strongly correlated electrons, Physical Review B, vol.71, issue.12, p.125119, 2005.
DOI : 10.1103/PhysRevB.71.125119

D. A. Andersson and S. I. Simak, Monovacancy and divacancy formation and migration in copper: A first-principles theory, Physical Review B, vol.70, issue.11, p.115108, 2004.
DOI : 10.1103/PhysRevB.70.115108

M. Aichhorn, L. Pourovskii, V. Vildosola, M. Ferrero, O. Parcollet et al., Dynamical mean-field theory within an augmented plane-wave framework: Assessing electronic correlations in the iron pnictide LaFeAsO, Physical Review B, vol.80, issue.8, p.85101, 2009.
DOI : 10.1103/PhysRevB.80.085101

M. Aichhorn, L. Pourovskii, and A. Georges, Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO, Physical Review B, vol.84, issue.5, p.54529, 2011.
DOI : 10.1103/PhysRevB.84.054529

O. Parcollet, M. Ferrero, T. Ayral, H. Hafermann, I. Krivenko et al., TRIQS: A toolbox for research on interacting quantum systems, Computer Physics Communications, vol.196, p.398, 2015.
DOI : 10.1016/j.cpc.2015.04.023

URL : https://hal.archives-ouvertes.fr/cea-01232448

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

E. Gull, A. J. Millis, A. I. Lichtenstein, A. N. Rubtsov, M. Troyer et al., Continuous-time Monte??Carlo methods for quantum impurity models, Reviews of Modern Physics, vol.83, issue.2, p.349, 2011.
DOI : 10.1103/RevModPhys.83.349

M. Behrmann and F. Lechermann, induced by oxygen vacancies, Physical Review B, vol.92, issue.12, p.125148, 2015.
DOI : 10.1103/PhysRevB.92.125148

C. Wang, Y. Yang, Y. Zhang, and Y. Jia, A single vacancy diffusion near a Fe (110) surface: A molecular dynamics study, Computational Materials Science, vol.50, issue.2, p.291, 2010.
DOI : 10.1016/j.commatsci.2010.08.017

I. Leonov, V. Anisimov, and D. Vollhardt, First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials, Physical Review Letters, vol.112, issue.14, p.146401, 2014.
DOI : 10.1103/PhysRevLett.112.146401