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Functional designed to include surface effects in self-consistent density functional theory, Physical Review B, vol.72, issue.8, p.85108, 2005. ,
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Electronic surface error in the Si interstitial formation energy, Physical Review B, vol.77, issue.15, p.155211, 2008. ,
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Vacancy formation energies in fcc metals: Influence of exchange-correlation functionals and correction schemes, Physical Review B, vol.85, issue.14, p.144118, 2012. ,
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Electronic properties and magnetism of iron at the Earth's inner core conditions, Physical Review B, vol.87, issue.11, p.115130, 2013. ,
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Superconductivity in compressed iron:???Role of spin fluctuations, Physical Review B, vol.65, issue.10, p.100511, 2002. ,
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calculations of defects in Fe and dilute Fe-Cu alloys, Physical Review B, vol.65, issue.2, p.24103, 2001. ,
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An augmented plane wave+ local orbitals program for calculating crystal properties, 2001. ,
Continuous-time Monte??Carlo methods for quantum impurity models, Reviews of Modern Physics, vol.83, issue.2, p.349, 2011. ,
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induced by oxygen vacancies, Physical Review B, vol.92, issue.12, p.125148, 2015. ,
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A single vacancy diffusion near a Fe (110) surface: A molecular dynamics study, Computational Materials Science, vol.50, issue.2, p.291, 2010. ,
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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
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
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
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
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
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
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
: 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
-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
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
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
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
-iron: First-principles route to an effective model, Physical Review B, vol.81, issue.4, p.45117, 2010. ,
DOI : 10.1103/PhysRevB.81.045117
Structural Phase Transition in Paramagnetic Iron, Physical Review Letters, vol.106, issue.10, p.106405, 2011. ,
DOI : 10.1103/PhysRevLett.106.106405
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
Superconductivity in compressed iron:???Role of spin fluctuations, Physical Review B, vol.65, issue.10, p.100511, 2002. ,
DOI : 10.1103/PhysRevB.65.100511
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
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
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
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
-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
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
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
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
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
phase transition, Physical Review B, vol.85, issue.2, p.20401, 2012. ,
DOI : 10.1103/PhysRevB.85.020401
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
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
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
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
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
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
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
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
An augmented plane wave+ local orbitals program for calculating crystal properties, 2001. ,
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
induced by oxygen vacancies, Physical Review B, vol.92, issue.12, p.125148, 2015. ,
DOI : 10.1103/PhysRevB.92.125148
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
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