. List-of-publications-rafael-sarmiento-pérez, F. T. Tiago, I. Cerqueira, M. Valencia-jaime, S. Amsler et al., Novel phases of lithium-aluminum binaries from first-principles structural search, The Journal of Chemical Physics, vol.142, issue.2, pp.24710-2015
DOI : 10.1063/1.4905141

S. Körbel, D. Kammerlander, R. Sarmiento-pérez-claudio-attaccalite, M. A. Marques, and S. Botti, and the Bethe-Salpeter equation, Physical Review B, vol.91, issue.7, pp.75134-2015
DOI : 10.1103/PhysRevB.91.075134

R. Sarmiento-pérez, S. Botti, C. S. Schnohr, I. Lauermann, A. Rubio et al., calculations, Journal of Applied Physics, vol.116, issue.9, pp.93703-2014
DOI : 10.1063/1.4893579

F. T. Tiago, R. Cerqueira, F. Sarmiento-pérez, M. Trani, S. Amsler et al., The crystal structure of p-type transparent conductive oxide CuBO 2, MRS Commun, vol.3, issue.157, p.2013

R. Sarmiento-pérez, S. Botti, and M. A. Marques, Optimized exchange and correlation semi-local functional for the calculation of energies of formation, Accepted in J. Chem. Theory Comput

I. Valencia-jaime, R. Sarmiento-pérez, M. Amsler, S. Goedecker, S. Botti et al., Novel crystal structures for lithium???silicon alloy predicted by minima hopping method, Journal of Alloys and Compounds, vol.655
DOI : 10.1016/j.jallcom.2015.09.101

M. Born and R. Oppenheimer, Zur Quantentheorie der Molekeln, Annalen der Physik, vol.24, issue.20, p.457, 1927.
DOI : 10.1002/andp.19273892002

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas, Physical Review, vol.136, issue.3B, p.864, 1964.
DOI : 10.1103/PhysRev.136.B864

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

G. E. Scuseria and V. N. Staroverov, Chapter 24 -progress in the development of exchange-correlation functionals, Theory and Applications of Computational Chemistry, p.669, 2005.

X. Xu and W. A. Goddard, The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems, The Journal of Chemical Physics, vol.121, issue.9, p.4068, 2004.
DOI : 10.1063/1.1771632

J. P. Perdew and S. Kurth, Chapter 1 -Density Functionals for Non-relativistic Coulomb Systems in the New Century, A primer in DFT (M. A. L. M

D. M. Ceperley and B. J. Alder, Ground State of the Electron Gas by a Stochastic Method, Physical Review Letters, vol.45, issue.7, p.566, 1980.
DOI : 10.1103/PhysRevLett.45.566

J. P. 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

S. H. Vosko, L. Wilk, and M. Nusair, Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis, Canadian Journal of Physics, vol.58, issue.8, p.1200, 1980.
DOI : 10.1139/p80-159

J. P. Perdew and W. Yue, Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Physical Review B, vol.33, issue.12, p.8800, 1986.
DOI : 10.1103/PhysRevB.33.8800

M. Ernzerhof, J. P. Perdew, and K. Burke, Density functionals: Where do they come from, why do they work?, in topics in current chemistry, Topics in Current Chemistry, 1996.

J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.77, issue.18, p.3865, 1996.
DOI : 10.1103/PhysRevLett.77.3865

E. H. Lieb and S. Oxford, Improved lower bound on the indirect Coulomb energy, International Journal of Quantum Chemistry, vol.2, issue.3, p.427, 1981.
DOI : 10.1002/qua.560190306

S. M. Woodley and R. Catlow, Crystal structure prediction from first principles, Nature Materials, vol.58, issue.12, p.937, 2008.
DOI : 10.1002/anie.200800333

E. Zurek and W. Grochala, Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on, Phys. Chem. Chem. Phys., vol.76, issue.5, p.2917, 2015.
DOI : 10.1021/ar5002654

S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang et al., AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, Computational Materials Science, vol.58, p.227, 2012.
DOI : 10.1016/j.commatsci.2012.02.002

J. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD), JOM, vol.73, issue.11, p.1501, 2013.
DOI : 10.1007/s11837-013-0755-4

C. J. Pickard and R. J. Needs, random structure searching, Journal of Physics: Condensed Matter, vol.23, issue.5, p.53201, 2011.
DOI : 10.1088/0953-8984/23/5/053201

J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling, Physical Review X, vol.4, issue.1, p.11019, 2014.
DOI : 10.1103/PhysRevX.4.011019

J. Kennedy and R. Eberhart, Particle swarm optimization, Proceedings of ICNN'95, International Conference on Neural Networks, p.1942, 1995.
DOI : 10.1109/ICNN.1995.488968

Y. Wang, J. Lv, L. Zhu, and Y. Ma, Crystal structure prediction via particle-swarm optimization, Physical Review B, vol.82, issue.9, p.94116, 2010.
DOI : 10.1103/PhysRevB.82.094116

Y. Wang and Y. Ma, Perspective: Crystal structure prediction at high pressures, The Journal of Chemical Physics, vol.140, issue.4, p.40901, 2014.
DOI : 10.1063/1.4861966

S. Kirkpatrick, C. Gelatt, and M. , Optimization by Simulated Annealing, Science, vol.220, issue.4598, p.671
DOI : 10.1126/science.220.4598.671

D. J. Wales and J. P. Doye, Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms, The Journal of Physical Chemistry A, vol.101, issue.28, p.5111, 1997.
DOI : 10.1021/jp970984n

S. Goedecker, Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems, The Journal of Chemical Physics, vol.120, issue.21, p.9911, 2004.
DOI : 10.1063/1.1724816

M. Amsler and S. Goedecker, Crystal structure prediction using the minima hopping method, The Journal of Chemical Physics, vol.133, issue.22, p.224104, 2010.
DOI : 10.1063/1.3512900

S. Roy, S. Goedecker, and V. Hellmann, Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization, Physical Review E, vol.77, issue.5, p.56707, 2008.
DOI : 10.1103/PhysRevE.77.056707

M. Sicher, S. Mohr, and S. Goedecker, Efficient moves for global geometry optimization methods and their application to binary systems, The Journal of Chemical Physics, vol.134, issue.4, p.44106, 2011.
DOI : 10.1063/1.3530590

S. E. Schönborn, S. Goedecker, S. Roy, and A. R. Oganov, The performance of minima hopping and evolutionary algorithms for cluster structure prediction, The Journal of Chemical Physics, vol.130, issue.14, p.144108, 2009.
DOI : 10.1063/1.3097197

K. Bao, S. Goedecker, K. Koga, F. Lançon, and A. Neelov, Structure of large gold clusters obtained by global optimization using the minima hopping method, Physical Review B, vol.79, issue.4, p.41405, 2009.
DOI : 10.1103/PhysRevB.79.041405

M. Amsler, J. A. Flores-livas, L. Lehtovaara, F. Balima, S. A. Ghasemi et al., Crystal Structure of Cold Compressed Graphite, Physical Review Letters, vol.108, issue.6, p.65501, 2012.
DOI : 10.1103/PhysRevLett.108.065501

URL : https://hal.archives-ouvertes.fr/hal-00781217

S. Botti, J. A. Flores-livas, M. Amsler, S. Goedecker, and M. A. Marques, Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications, Physical Review B, vol.86, issue.12, p.121204, 2012.
DOI : 10.1103/PhysRevB.86.121204

URL : https://hal.archives-ouvertes.fr/hal-00781234

J. A. Flores-livas, M. Amsler, T. J. Lenosky, L. Lehtovaara, S. Botti et al., High-Pressure Structures of Disilane and Their Superconducting Properties, Physical Review Letters, vol.108, issue.11, p.117004, 2012.
DOI : 10.1103/PhysRevLett.108.117004

T. F. Cerqueira, R. Sarmiento-pérez, F. Trani, M. Amsler, S. Goedecker et al., The crystal structure of p-type transparent conductive oxide CuBO2, MRS Communications, vol.1, issue.03, p.157, 2013.
DOI : 10.1063/1.478401

R. Sarmiento-pérez, T. F. Cerqueira, I. V. , M. Amsler, S. Goedecker et al., structural search, New Journal of Physics, vol.15, issue.11, p.115007, 2013.
DOI : 10.1088/1367-2630/15/11/115007

G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, p.15, 1996.
DOI : 10.1016/0927-0256(96)00008-0

G. Kresse and J. Furthmüller, total-energy calculations using a plane-wave basis set, Physical Review B, vol.54, issue.16, p.11169, 1996.
DOI : 10.1103/PhysRevB.54.11169

X. Gonze, First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm, Physical Review B, vol.55, issue.16, p.10337, 1997.
DOI : 10.1103/PhysRevB.55.10337

X. Gonze and C. Lee, Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory, Physical Review B, vol.55, issue.16, p.10355, 1997.
DOI : 10.1103/PhysRevB.55.10355

H. Ikehata, N. Nagasako, T. Furuta, A. Fukumoto, K. Miwa et al., First-principles calculations for development of low elastic modulus Ti alloys, Physical Review B, vol.70, issue.17, p.174113, 2004.
DOI : 10.1103/PhysRevB.70.174113

M. F. Raabe, B. Sander, and J. Neugebauer, Ab-initio simulation and experimental validation of ?-titanium alloys, Arxiv, 2008.

S. Sandlobes, Z. Pei, M. Friák, L. Zhu, F. Wang et al., Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties, Acta Materialia, vol.70, p.92, 2014.
DOI : 10.1016/j.actamat.2014.02.011

S. Hao, W. K. Liu, B. Moran, F. Vernerey, and G. B. Olson, Multi-scale constitutive model and computational framework for the design of ultra-high strength, high toughness steels, Multiple Scale Methods for Nanoscale Mechanics and Materials, p.1865, 2004.
DOI : 10.1016/j.cma.2003.12.026

F. P. Fehlner and S. M. Irving, Sodium???Gold Alloy Films, Journal of Applied Physics, vol.37, issue.8, p.3313, 1966.
DOI : 10.1063/1.1703199

A. Pelton, The Au???Na (Gold-Sodium) system, Bulletin of Alloy Phase Diagrams, vol.4, issue.1, p.136, 1986.
DOI : 10.1007/BF02881550

U. Heiz, A. Vayloyan, E. Schumacher, C. Yeretzian, M. Stener et al., Au bimetal clusters: Finite size analogs of sodium???gold and cesium???gold compounds, The Journal of Chemical Physics, vol.105, issue.13, p.5574, 1996.
DOI : 10.1063/1.472397

K. Takemura and H. Fujihisa, Na-Au intermetallic compounds formed under high pressure at room temperature, Physical Review B, vol.84, issue.1, p.14117, 2011.
DOI : 10.1103/PhysRevB.84.014117

V. Smetana, Q. Lin, D. Pratt, A. Kreyssig, M. Ramazanoglu et al., A Sodium-Containing Quasicrystal: Using Gold To Enhance Sodium???s Covalency in Intermetallic Compounds, Angewandte Chemie International Edition, vol.91, issue.51, p.12699, 2012.
DOI : 10.1002/anie.201207076

E. Zintl, J. Goubeau, and W. Dullenkopf, Metals and alloys. I. Salt-like compounds and intermetallic phases of sodium in liquid ammonia, Z. Phys. Chem., Abt. A, vol.154, p.1, 1931.

T. B. Massalski, P. R. Subramanian, and L. Kacprzak, Binary alloy phase diagrams, 1990.

E. Havinga, H. Damsma, and P. Hokkeling, Compounds and pseudo-binary alloys with the CuAl2(C16)-type structure I. Preparation and X-ray results, Journal of the Less Common Metals, vol.27, issue.2, p.169, 1972.
DOI : 10.1016/0022-5088(72)90028-8

K. Lieser and H. Witte, Löslichkeit von Wasserstoff in Legierungen IV. Diskussion der Ergebnisse, Z. Metallkd, vol.43, p.396, 1952.

P. Villars and L. D. Calvert, Pearson's handbook of crystallographic data for intermetallic phases, 1991.

M. Jansen, The chemistry of gold as an anion, Chemical Society Reviews, vol.115, issue.9, p.1826, 2008.
DOI : 10.1039/b708844m

C. Koenig, N. E. Christensen, and J. Kollar, Electronic properties of alkali-metal???gold compounds, Physical Review B, vol.29, issue.12, p.6481, 1984.
DOI : 10.1103/PhysRevB.29.6481

T. Baruah, S. A. Blundell, and R. R. Zope, Electronic and structural properties of small clusters of, Phys. Rev. A, vol.64, pp.1-10, 2001.

Y. Lin and D. Sundholm, Computational Studies of Nonstoichiometric Sodium Auride Clusters, The Journal of Physical Chemistry A, vol.116, issue.21, p.5119, 2012.
DOI : 10.1021/jp302124v

R. King, Metal cluster topology 19. Beyond the auride ion: triangulated gold networks and ethane-like structural units in binary and ternary alkali metal gold intermetallics, Inorganica Chimica Acta, vol.277, issue.2, p.202, 1998.
DOI : 10.1016/S0020-1693(97)06152-5

B. Predel, Au-Na (Gold-Sodium), of Landolt-Börnstein -Group IV Physical Chemistry, 1991.

S. Baroni, P. Giannozzi, and A. Testa, Green???s-function approach to linear response in solids, Physical Review Letters, vol.58, issue.18, p.1861, 1987.
DOI : 10.1103/PhysRevLett.58.1861

X. Gonze, Perturbation expansion of variational principles at arbitrary order, Physical Review A, vol.52, issue.2, p.1086, 1995.
DOI : 10.1103/PhysRevA.52.1086

X. Gonze, Adiabatic density-functional perturbation theory, Physical Review A, vol.52, issue.2, p.1096, 1995.
DOI : 10.1103/PhysRevA.52.1096

X. Gonze, G. Rignanese, M. Verstraete, J. Beuken, Y. Pouillon et al., Abstract, Zeitschrift f??r Kristallographie - Crystalline Materials, vol.220, issue.5/6, p.558, 2005.
DOI : 10.1524/zkri.220.5.558.65066

R. Bauer, A. Schmid, P. Pavone, and D. Strauch, Electron-phonon coupling in the metallic elements Al, Au, Na, and Nb: A first-principles study, Physical Review B, vol.57, issue.18, p.11276, 1998.
DOI : 10.1103/PhysRevB.57.11276

A. D. Corso, phonon dispersions of transition and noble metals: effects of the exchange and correlation functional, Journal of Physics: Condensed Matter, vol.25, issue.14, p.145401, 2013.
DOI : 10.1088/0953-8984/25/14/145401

H. Qiao, T. Nohira, and Y. Ito, Electrochemical formation of Au2Na alloy and the characteristics of (Au2Na+Au) reference electrode in a LiF???NaF???KF eutectic melt, Electrochemical formation of Au 2 Na alloy and the characteristics of (Au 2 Na+Au) reference electrode in a LiF ? NaF ? KF eutectic melt, p.4543, 2002.
DOI : 10.1016/S0013-4686(02)00543-1

B. Noble, S. Harris, and K. Dinsdale, The elastic modulus of aluminium-lithium alloys, Journal of Materials Science, vol.2, issue.2, p.461, 1982.
DOI : 10.1007/BF00591481

E. Lavernia and N. Grant, Aluminium-lithium alloys, Journal of Materials Science, vol.122, issue.123, p.1521, 1987.
DOI : 10.1007/BF01132370

E. Lavernia, T. Srivatsan, and F. Mohamed, Strength, deformation, fracture behaviour and ductility of aluminium-lithium alloys, Journal of Materials Science, vol.34, issue.3, p.1137, 1990.
DOI : 10.1007/BF00585420

X. Guo, R. Podloucky, J. Xu, and A. J. Freeman, Li: An important metastable phase, Physical Review B, vol.41, issue.18, p.12432, 1990.
DOI : 10.1103/PhysRevB.41.12432

Y. Hamon, T. Brousse, F. Jousse, P. Topart, P. Buvat et al., Aluminum negative electrode in lithium ion batteries, Journal of Power Sources, vol.97, issue.98, p.185, 2001.
DOI : 10.1016/S0378-7753(01)00616-4

A. Mcalister, The Al???Li (Aluminum???Lithium) system, Bulletin of Alloy Phase Diagrams, vol.2, issue.3, p.177, 1982.
DOI : 10.1007/BF02892377

K. Puhakainen, M. Bostrom, T. L. Groy, and U. Haussermann, A new phase in the system lithium???aluminum: Characterization of orthorhombic Li2Al, Journal of Solid State Chemistry, vol.183, issue.11, p.2528, 2010.
DOI : 10.1016/j.jssc.2010.08.029

R. Podloucky, H. J. Jansen, X. Q. Guo, and A. J. Freeman, First-principles electronic-structure approach for phase diagrams of binary alloys, Physical Review B, vol.37, issue.10, p.5478, 1988.
DOI : 10.1103/PhysRevB.37.5478

A. Alam and D. D. Johnson, Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases, Physical Review B, vol.85, issue.14, p.144202, 2012.
DOI : 10.1103/PhysRevB.85.144202

J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria et al., Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces, Physical Review Letters, vol.100, issue.13, p.136406, 2008.
DOI : 10.1103/PhysRevLett.100.136406

J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, p.8207, 2003.
DOI : 10.1063/1.1564060

J. Heyd, G. E. Scuseria, and M. Ernzerhof, Erratum, International Journal for Numerical Methods in Engineering, vol.11, issue.8, p.219906, 2003.
DOI : 10.1002/nme.1620110802

H. Okamoto, Al-Li (Aluminum-Lithium), Journal of Phase Equilibria and Diffusion, vol.35, issue.10, p.500, 2012.
DOI : 10.1007/s11669-012-0119-8

T. Uesugi, Y. Takigawa, and K. Higashi, Elastic Constants of AlLi from First Principles, MATERIALS TRANSACTIONS, vol.46, issue.6, p.1117, 2005.
DOI : 10.2320/matertrans.46.1117

R. Hill, The Elastic Behaviour of a Crystalline Aggregate, Proc. Phys. Soc. Sect A, p.349, 1952.
DOI : 10.1088/0370-1298/65/5/307

H. Li-yu, X. Hui-duan, Y. Ma, and M. Zeng, First principles study of Al-Li intermetallic compounds, Chin. J. Chem. Phys, vol.25, p.659, 2012.

K. Kuriyama and S. Saito, Elastic constants of single-crystal lithium indium, Physical Review B, vol.13, issue.4, p.1528, 1976.
DOI : 10.1103/PhysRevB.13.1528

J. F. Thomas, Third-Order Elastic Constants of Aluminum, Physical Review, vol.175, issue.3, p.955, 1968.
DOI : 10.1103/PhysRev.175.955

J. Trivisonno and C. S. Smith, Elastic constants of lithium-magnesium alloys, Acta Metallurgica, vol.9, issue.12, p.1064, 1961.
DOI : 10.1016/0001-6160(61)90175-4

P. A. Korzhavyi, A. V. Ruban, S. I. Simak, and Y. K. Vekilov, Electronic structure, thermal, and elastic properties of Al-Li random alloys, Physical Review B, vol.49, issue.20, p.14229, 1994.
DOI : 10.1103/PhysRevB.49.14229

M. H. Sluiter, Y. Watanabe, D. D. Fontaine, and Y. Kawazoe, First-principles calculation of the pressure dependence of phase equilibria in the Al-Li system, Physical Review B, vol.53, issue.10, p.6137, 1996.
DOI : 10.1103/PhysRevB.53.6137

Y. Qi, L. G. Hector, C. James, and K. J. Kim, Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations, Journal of the Electrochemical Society, vol.161, issue.11, p.3010, 2014.
DOI : 10.1149/2.0031411jes

G. Herzberg, A spectrum of triatomic hydrogen, The Journal of Chemical Physics, vol.70, issue.10, p.4806, 1979.
DOI : 10.1063/1.437272

M. Tashiro and S. Kato, Quantum dynamics study on predissociation of H 3

C. Bordas, P. C. Cosby, and H. Helm, Measurement of the lifetime of metastable triatomic hydrogen, The Journal of Chemical Physics, vol.93, issue.9, p.6303, 1990.
DOI : 10.1063/1.458999

T. Shimanouchi, Molecular vibrational frequencies, NIST Chemistry Web- Book, NIST Standard Reference Database Number 69 National Institute of Standards and Technology, 1996.

M. Amsler, A. Mavel, R. Sarmiento-pérez, S. Goedecker, S. Botti et al., Triatomic hydrogen in H-Cl binaries under moderate pressures

H. Liu, H. Wang, and Y. Ma, Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen, The Journal of Physical Chemistry C, vol.116, issue.16, p.9221, 2012.
DOI : 10.1021/jp301596v

M. Snure and A. Tiwari, CuBO2: A p-type transparent oxide, Applied Physics Letters, vol.91, issue.9, p.92123, 2007.
DOI : 10.1063/1.2778755

T. Minami, New n-Type Transparent Conducting Oxides, MRS Bulletin, vol.21, issue.08, p.38, 2000.
DOI : 10.1016/0040-6090(95)06852-X

D. S. Ginley and C. Bright, Transparent Conducting Oxides, MRS Bulletin, vol.38, issue.08, p.15, 2000.
DOI : 10.1149/1.1390938

G. Hautier, A. Miglio, G. Ceder, G. Rignanese, and X. Gonze, Identification and design principles of low hole effective mass p-type transparent conducting oxides, Nature Communications, vol.78, p.3292, 2006.
DOI : 10.1038/ncomms3292

P. D. King and T. D. Veal, Conductivity in transparent oxide semiconductors, Journal of Physics: Condensed Matter, vol.23, issue.33, p.334214, 2011.
DOI : 10.1088/0953-8984/23/33/334214

H. Kawazoe, M. Yasukawa, H. Hyodo, M. Kurita, H. Yanagi et al., ptype electrical conduction in transparent thin films of CuAlO 2, Nature, vol.389, issue.6654, p.939, 1997.
DOI : 10.1038/40087

D. O. Scanlon, A. Walsh, and G. W. Watson, : A Density Functional Theory Analysis, Chemistry of Materials, vol.21, issue.19, p.4568, 2009.
DOI : 10.1021/cm9015113

F. Trani, J. Vidal, S. Botti, and M. A. Marques, approach, Physical Review B, vol.82, issue.8, p.85115, 2010.
DOI : 10.1103/PhysRevB.82.085115

S. Botti and M. A. Marques, Formalism, Physical Review Letters, vol.110, issue.22, p.226404, 2013.
DOI : 10.1103/PhysRevLett.110.226404

H. T. Stokes and D. M. Hatch, : program for identifying the space-group symmetry of a crystal, Journal of Applied Crystallography, vol.38, issue.1, p.237, 2005.
DOI : 10.1107/S0021889804031528

B. U. Köhler, M. Jansenm, =. Al, . Ga, and Y. Sc, Darstellung und Strukturdaten von ?Delafossiten? CuMO2 (M = Al, Ga, Sc, Y), Zeitschrift f???r anorganische und allgemeine Chemie, vol.129, issue.12, p.73, 1986.
DOI : 10.1002/zaac.19865431209

M. Ernzerhof and G. E. Scuseria, Assessment of the Perdew???Burke???Ernzerhof exchange-correlation functional, The Journal of Chemical Physics, vol.110, issue.11, p.5029, 1999.
DOI : 10.1063/1.478401

S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide:??????An LSDA+U study, Physical Review B, vol.57, issue.3, p.1505, 1998.
DOI : 10.1103/PhysRevB.57.1505

M. K. Wu, J. R. Ashburn, C. J. Torng, P. H. Hor, R. L. Meng et al., Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure, Physical Review Letters, vol.58, issue.9, p.908, 1987.
DOI : 10.1103/PhysRevLett.58.908

A. P. Ramirez, Colossal magnetoresistance, Journal of Physics: Condensed Matter, vol.9, issue.39, p.8171, 1997.
DOI : 10.1088/0953-8984/9/39/005

URL : https://hal.archives-ouvertes.fr/jpa-00254966

N. Hur, S. Park, P. A. Sharma, J. S. Ahn, S. Guha et al., Electric polarization reversal and memory in a multiferroic material induced by magnetic fields, Nature, vol.204, issue.6990, p.392, 2004.
DOI : 10.1103/PhysRevB.56.10860

W. Eerenstein, N. D. Mathur, and J. F. Scott, Multiferroic and magnetoelectric materials, Nature, vol.72, issue.3, p.759, 2006.
DOI : 10.1016/S0304-8853(99)00289-9

M. M. Lee, J. Teuscher, T. Miyasaka, T. N. Murakami, and H. J. Snaith, Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites, Science, vol.338, issue.6107, p.643, 2012.
DOI : 10.1126/science.1228604

M. Liu, M. B. Johnston, and H. J. Snaith, Efficient planar heterojunction perovskite solar cells by vapour deposition, Nature, vol.5, issue.7467, p.395, 2013.
DOI : 10.1038/nature12509

H. Tanaka and M. Misono, Advances in designing perovskite catalysts, Current Opinion in Solid State and Materials Science, vol.5, issue.5, p.381, 2001.
DOI : 10.1016/S1359-0286(01)00035-3

Y. Nishihata, J. Mizuki, T. Akao, H. Tanaka, M. Uenishi et al., Self-regeneration of a Pd-perovskite catalyst for automotive emissions control, Nature, vol.24, issue.6894, p.164, 2002.
DOI : 10.1107/S0567739476001551

G. Xing, N. Mathews, S. S. Lim, N. Yantara, X. Liu et al., Low-temperature solution-processed wavelength-tunable perovskites for lasing, Nature Materials, vol.24, issue.5, p.476, 2014.
DOI : 10.1039/c3cc46534a

F. Deschler, M. Price, S. Pathak, L. E. Klintberg, D. Jarausch et al., High Photoluminescence Efficiency and Optically Pumped Lasing in Solution-Processed Mixed Halide Perovskite Semiconductors, The Journal of Physical Chemistry Letters, vol.5, issue.8, p.1421, 2014.
DOI : 10.1021/jz5005285

R. Caracas and R. E. Cohen, Prediction of polar ordered oxynitride perovskites, Applied Physics Letters, vol.91, issue.9, p.92902, 2007.
DOI : 10.1063/1.2776370

A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials, vol.1, issue.1, p.11002, 2013.
DOI : 10.1063/1.4812323

S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher et al., Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, Computational Materials Science, vol.68, p.314, 2013.
DOI : 10.1016/j.commatsci.2012.10.028

H. Glawe, A. Sanna, E. K. Gross, and M. A. Marques, A modified Pettifor chemical scale for data mining

D. Pettifor, A chemical scale for crystal-structure maps, Solid State Communications, vol.51, issue.1, p.31, 1984.
DOI : 10.1016/0038-1098(84)90765-8

B. Johnson, J. Klaer, S. Merdes, M. Gorgoi, B. Höpfner et al., Limitations of Near Edge X-ray Absorption Fine Structure as a tool for observing conduction bands in chalcopyrite solar cell heterojunctions, Journal of Electron Spectroscopy and Related Phenomena, vol.190, p.42, 2013.
DOI : 10.1016/j.elspec.2013.01.007

A. Zunger, S. Wei, L. G. Ferreira, and J. E. Bernard, Special quasirandom structures, Physical Review Letters, vol.65, issue.3, p.353, 1990.
DOI : 10.1103/PhysRevLett.65.353

A. Van-de-walle, P. Tiwary, M. De-jong, D. Olmsted, M. Asta et al., Efficient stochastic generation of special quasirandom structures, Calphad, vol.42, p.13, 2013.
DOI : 10.1016/j.calphad.2013.06.006

J. Vidal, S. Botti, P. Olsson, J. M. Guillemoles, and L. Reining, : A First-Principles Study, Physical Review Letters, vol.104, issue.5, p.56401, 2010.
DOI : 10.1103/PhysRevLett.104.056401

S. Botti, D. Kammerlander, and M. A. Marques, Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods, Applied Physics Letters, vol.98, issue.24, p.241915, 2011.
DOI : 10.1063/1.3600060

P. E. Blöchl, Projector augmented-wave method, Physical Review B, vol.50, issue.24, p.17953, 1994.
DOI : 10.1103/PhysRevB.50.17953

A. Schleife, F. Fuchs, C. Rödl, J. Furthmüller, and F. Bechstedt, Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations, Applied Physics Letters, vol.94, issue.1, p.12104, 2009.
DOI : 10.1063/1.3059569

W. Mönch, Branch-point energies and the band-structure lineup at Schottky contacts and heterostrucures, Journal of Applied Physics, vol.109, issue.11, p.113724, 2011.
DOI : 10.1063/1.3592978

J. Tersoff, Theory of semiconductor heterojunctions: The role of quantum dipoles, Physical Review B, vol.30, issue.8, p.4874, 1984.
DOI : 10.1103/PhysRevB.30.4874

B. Höffling, A. Schleife, C. Rödl, and F. Bechstedt, Band discontinuities at Si-TCO interfaces from quasiparticle calculations: Comparison of two alignment approaches, Physical Review B, vol.85, issue.3, p.35305, 2012.
DOI : 10.1103/PhysRevB.85.035305

G. Bunker, Introduction to XAFS A Practical Guide to X-ray Absorption Fine Structure Spectroscopy, 2010.

C. S. Schnohr, L. L. Araujo, P. Kluth, D. J. Sprouster, G. J. Foran et al., alloys measured with extended x-ray absorption fine structure spectroscopy, Physical Review B, vol.78, issue.11, p.115201, 2008.
DOI : 10.1103/PhysRevB.78.115201

C. S. Schnohr, Binary and ternary random alloys, " in X-ray Absorption Spectroscopy of Semiconductors, of Springer Series in Optical Sciences, p.29, 2015.

C. S. Schnohr, P. Kluth, L. L. Araujo, D. J. Sprouster, A. P. Byrne et al., Anisotropic vibrations in crystalline and amorphous InP, Physical Review B, vol.79, issue.19, p.195203, 2009.
DOI : 10.1103/PhysRevB.79.195203

A. Balzarotti, N. Motta, A. Kisiel, M. Zimnal-starnawska, M. T. Czyyk et al., Model of the local structure of random ternary alloys: Experiment versus theory, Physical Review B, vol.31, issue.12, p.7526, 1985.
DOI : 10.1103/PhysRevB.31.7526

C. S. Schnohr, Structural and electronic contributions to the bandgap bowing of (In,Ga)P alloys, Journal of Physics: Condensed Matter, vol.24, issue.32, p.325802, 2012.
DOI : 10.1088/0953-8984/24/32/325802

S. Yamazoe, H. Kou, and T. Wada, A structural study of Cu???In???Se compounds by x-ray absorption fine structure, Journal of Materials Research, vol.20, issue.12, p.1504, 2011.
DOI : 10.1557/jmr.2011.63

T. Saitoh, T. Mizokawa, A. Fujimori, M. Abbate, Y. Takeda et al., studied by photoemission and x-ray-absorption spectroscopy, Physical Review B, vol.56, issue.3, p.1290, 1997.
DOI : 10.1103/PhysRevB.56.1290

Y. Jiang, F. Bridges, N. Sundaram, D. P. Belanger, I. E. Anderson et al., using the extended x-ray absorption fine structure technique, Physical Review B, vol.80, issue.14, p.144423, 2009.
DOI : 10.1103/PhysRevB.80.144423

L. Wang, T. Maxisch, and G. Ceder, framework, Physical Review B, vol.73, issue.19, p.195107, 2006.
DOI : 10.1103/PhysRevB.73.195107

URL : https://hal.archives-ouvertes.fr/hal-00953146

R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin et al., Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds, Nature Chemistry, vol.12, issue.4, p.308, 2015.
DOI : 10.1002/j.1538-7305.1958.tb03883.x

V. Stevanovi?, S. Lany, X. Zhang, and A. Zunger, Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies, Physical Review B, vol.85, issue.11, p.115104, 2012.
DOI : 10.1103/PhysRevB.85.115104

K. K. Irikura, Experimental Vibrational Zero-Point Energies: Diatomic Molecules, Journal of Physical and Chemical Reference Data, vol.36, issue.2, p.389, 2007.
DOI : 10.1063/1.2436891

A. Jain, G. Hautier, S. P. Ong, C. J. Moore, C. C. Fischer et al., calculations, Physical Review B, vol.84, issue.4, p.45115, 2011.
DOI : 10.1103/PhysRevB.84.045115

Y. Wang and J. P. Perdew, Spin scaling of the electron-gas correlation energy in the high-density limit, Physical Review B, vol.43, issue.11, p.8911, 1991.
DOI : 10.1103/PhysRevB.43.8911

A. D. Becke, Density functional calculations of molecular bond energies, The Journal of Chemical Physics, vol.84, issue.8, p.4524, 1986.
DOI : 10.1063/1.450025

Y. Zhang and W. Yang, Comment on ???Generalized Gradient Approximation Made Simple???, Physical Review Letters, vol.80, issue.4, p.890, 1998.
DOI : 10.1103/PhysRevLett.80.890

V. Tognetti, P. Cortona, and C. Adamo, A new parameter-free correlation functional based on an average atomic reduced density gradient analysis, The Journal of Chemical Physics, vol.128, issue.3, p.34101, 2008.
DOI : 10.1063/1.2816137

V. Tognetti, P. Cortona, and C. Adamo, Increasing physical constraints and improving performances in a parameter-free GGA functional, Chemical Physics Letters, vol.460, issue.4-6, p.536, 2008.
DOI : 10.1016/j.cplett.2008.06.032

G. K. Madsen, functional, Physical Review B, vol.75, issue.19, p.195108, 2007.
DOI : 10.1103/PhysRevB.75.195108

URL : https://hal.archives-ouvertes.fr/hal-01194056

J. Klime?, D. R. Bowler, and A. Michaelides, Chemical accuracy for the van der Waals density functional, Journal of Physics: Condensed Matter, vol.22, issue.2, p.22201, 2010.
DOI : 10.1088/0953-8984/22/2/022201

A. Ruzsinszky, G. I. Csonka, and G. E. Scuseria, Regularized Gradient Expansion for Atoms, Molecules, and Solids, Journal of Chemical Theory and Computation, vol.5, issue.4, p.763, 2009.
DOI : 10.1021/ct8005369

E. Fabiano, L. A. Constantin, and F. D. Sala, Generalized gradient approximation bridging the rapidly and slowly varying density regimes: A PBE-like functional for hybrid interfaces, Physical Review B, vol.82, issue.11, p.113104, 2010.
DOI : 10.1103/PhysRevB.82.113104

J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Climbing the Density Functional Ladder: Nonempirical Meta???Generalized Gradient Approximation Designed for Molecules and Solids, Physical Review Letters, vol.91, issue.14, p.146401, 2003.
DOI : 10.1103/PhysRevLett.91.146401

P. Villars and J. Daams, Atomic-environment classification of the chemical elements, Proceeding of the Workshop on Regularities, Classifications and Prediction of Advanced Materials, p.177, 1993.
DOI : 10.1016/0925-8388(93)90041-K

J. A. Nelder and R. Mead, A Simplex Method for Function Minimization, The Computer Journal, vol.7, issue.4, p.308, 1965.
DOI : 10.1093/comjnl/7.4.308

S. Lany, Semiconductor thermochemistry in density functional calculations, Physical Review B, vol.78, issue.24, p.245207, 2008.
DOI : 10.1103/PhysRevB.78.245207

M. A. Marques, M. J. Oliveira, and T. Burnus, Libxc: A library of exchange and correlation functionals for density functional theory, Computer Physics Communications, vol.183, issue.10, p.2272, 2012.
DOI : 10.1016/j.cpc.2012.05.007

. Comp, Exp[159] PBE PBEsol revPBE xPBE LDA PBEfe PBEfe+U AgO -0

. Comp, Exp[159] PBE PBEsol revPBE xPBE LDA PBEfe PBEfe+U HgS -0

. Comp, Exp[159] PBE PBEsol revPBE xPBE LDA PBEfe PBEfe+U NbN -1.22 -1