Y. Mi, G. Geneste, J. E. Rault, C. Matthieu, A. Pancotti et al., (001) domains, Journal of Physics: Condensed Matter, vol.24, issue.27, p.275901, 2012.
DOI : 10.1088/0953-8984/24/27/275901

R. V. Wang, Reversible Chemical Switching of a Ferroelectric Film, Physical Review Letters, vol.102, issue.4, p.47601, 2009.
DOI : 10.1103/PhysRevLett.102.047601

G. Geneste and B. Dkhil, surfaces and their relation to ferroelectricity, Physical Review B, vol.79, issue.23, p.235420, 2009.
DOI : 10.1103/PhysRevB.79.235420

M. Stengel, P. Aguado-puente, N. A. Spaldin, and J. Junquera, Band alignment at metal/ferroelectric interfaces: Insights and artifacts from first principles, Physical Review B, vol.83, issue.23, p.235112, 2011.
DOI : 10.1103/PhysRevB.83.235112

P. Aguado-puente and J. Junquera, Ferromagneticlike Closure Domains in Ferroelectric Ultrathin Films: First-Principles Simulations, Physical Review Letters, vol.100, issue.17, p.177601, 2008.
DOI : 10.1103/PhysRevLett.100.177601

B. Meyer and D. Vanderbilt, surfaces in external electric fields, Physical Review B, vol.63, issue.20, p.205426, 2001.
DOI : 10.1103/PhysRevB.63.205426

M. Fechner, S. Ostanin, and I. Mertig, Effect of the surface polarization in polar perovskites studied from first principles, Physical Review B, vol.77, issue.9, p.94112, 2008.
DOI : 10.1103/PhysRevB.77.094112

T. Shimada, S. Tomoda, and T. Kitamura, films, Physical Review B, vol.81, issue.14, p.144116, 2010.
DOI : 10.1103/PhysRevB.81.144116

URL : https://hal.archives-ouvertes.fr/jpa-00255231

A. Schilling, T. B. Adams, R. M. Bowman, J. M. Gregg, G. Catalan et al., single crystal lamellae and comparison with other ferroics, Physical Review B, vol.74, issue.2, p.24115, 2006.
DOI : 10.1103/PhysRevB.74.024115

G. Geneste, Correlations and local order parameter in the paraelectric phase of barium titanate, Journal of Physics: Condensed Matter, vol.23, issue.12, p.125901, 2011.
DOI : 10.1088/0953-8984/23/12/125901

W. Kohn and L. J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, p.1133, 1965.
DOI : 10.1103/PhysRev.140.A1133

J. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.45, issue.23, p.13244, 1992.
DOI : 10.1103/PhysRevB.45.13244

P. Ordejón, E. Artacho, and J. M. Soler, density-functional calculations for very large systems, Physical Review B, vol.53, issue.16, p.10441, 1996.
DOI : 10.1103/PhysRevB.53.R10441

J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera et al., materials simulation, Journal of Physics: Condensed Matter, vol.14, issue.11, p.2745, 2002.
DOI : 10.1088/0953-8984/14/11/302

N. A. Pertsev, A. G. Zembilgotov, and A. K. Tagantsev, Effect of Mechanical Boundary Conditions on Phase Diagrams of Epitaxial Ferroelectric Thin Films, Physical Review Letters, vol.80, issue.9, p.1988, 1998.
DOI : 10.1103/PhysRevLett.80.1988

B. Lai, I. A. Kornev, L. Bellaiche, and G. J. Salamo, Phase diagrams of epitaxial BaTiO3 ultrathin films from first principles, Applied Physics Letters, vol.86, issue.13, p.132904, 2005.
DOI : 10.1063/1.1890480

O. Dieguez, K. M. Rabe, and D. Vanderbilt, First-principles study of epitaxial strain in perovskites, Physical Review B, vol.72, issue.14, p.144101, 2005.
DOI : 10.1103/PhysRevB.72.144101

B. Dupe, S. Prosandeev, G. Geneste, B. Dkhil, and L. Bellaiche, Films under Tensile Epitaxial Strain from First Principles, Physical Review Letters, vol.106, issue.23, p.237601, 2011.
DOI : 10.1103/PhysRevLett.106.237601

URL : https://hal.archives-ouvertes.fr/hal-00601210

G. Geneste, E. Bousquet, J. Junquera, and P. Ghosez, Finite-size effects in BaTiO3 nanowires, Applied Physics Letters, vol.88, issue.11, p.112906, 2006.
DOI : 10.1063/1.2186104

P. Müller, A. Sà, and F. Leroy, Simple views on surface stress and surface energy concepts, Advances in Natural Sciences: Nanoscience and Nanotechnology, vol.5, issue.1, p.13002, 2014.
DOI : 10.1088/2043-6262/5/1/013002

G. Geneste, H. Dammak, M. Hayoun, and M. Thiercelin, Low-temperature anharmonicity of barium titanate: A path-integral molecular-dynamics study, Physical Review B, vol.87, issue.1, p.14113, 2013.
DOI : 10.1103/PhysRevB.87.014113

D. Vanderbilt, Absence of large compressive stress on Si(111), Physical Review Letters, vol.59, issue.13, p.1456, 1987.
DOI : 10.1103/PhysRevLett.59.1456

R. J. Needs, Calculations of the Surface Stress Tensor at Aluminum (111) and (110) Surfaces, Physical Review Letters, vol.58, issue.1, p.53, 1987.
DOI : 10.1103/PhysRevLett.58.53

C. Noguera, Physics and Chemistry at Oxide Surfaces, 1996.
DOI : 10.1017/CBO9780511524301

G. M. Vanacore, L. F. Zagonel, and N. Barrett, Surface enhanced covalency and Madelung potentials in Nb doped SrTiO3 (100), (110) and (111) single crystals, Surface Science, vol.604, issue.19-20, p.1674, 2010.
DOI : 10.1016/j.susc.2010.06.012