Order and disorder in the world of atoms. The Heidelberg Science Library, pp.10-1007, 1967. ,
Point defects in minerals, Geophysical Monograph Series, vol.31, pp.10-1029, 1985. ,
Crystallography and crystal defects, 2012. ,
DOI : 10.1002/9781119961468
NMR crystallography, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-00826368
Raman crystallography in theory and in practice, Spectroscopy, vol.27, issue.3, pp.22-27, 2012. ,
Exploiting Periodic First-Principles Calculations in NMR Spectroscopy of Disordered Solids, Accounts of Chemical Research, vol.46, issue.9, pp.1964-1974, 2013. ,
DOI : 10.1021/ar300303w
Topological, Geometric, and Chemical Order in Materials: Insights from Solid-State NMR, Accounts of Chemical Research, vol.46, issue.9, pp.1975-198410, 1021. ,
DOI : 10.1021/ar3003255
URL : https://hal.archives-ouvertes.fr/hal-00904151
The PAW/GIPAW approach for computing NMR parameters: A new dimension added to NMR study of solids, Solid State Nuclear Magnetic Resonance, vol.40, issue.1, 2011. ,
DOI : 10.1016/j.ssnmr.2011.04.006
First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist???s Point of View, Chemical Reviews, vol.112, issue.11, pp.5733-577910, 1021. ,
DOI : 10.1021/cr300108a
URL : https://hal.archives-ouvertes.fr/hal-01468419
Mg/Al Ordering in Layered Double Hydroxides Revealed by Multinuclear NMR Spectroscopy, Science, vol.321, issue.5885, pp.113-117, 2008. ,
DOI : 10.1126/science.1157581
Identification and Quantification of Defects in the Cation Ordering in Mg/Al Layered Double Hydroxides, Chemistry of Materials, vol.23, issue.11, pp.2821-2831, 2011. ,
DOI : 10.1021/cm200029q
URL : https://hal.archives-ouvertes.fr/hal-00609135
New Insights into the Molecular Structures, Compositions, and Cation Distributions in Synthetic and Natural Montmorillonite Clays, Chemistry of Materials, vol.24, issue.22, pp.4376-438910, 1021. ,
DOI : 10.1021/cm302549k
URL : https://hal.archives-ouvertes.fr/hal-00749159
O NMR Spectroscopy, Advanced Functional Materials, vol.11, issue.12, pp.1696-1702, 2014. ,
DOI : 10.1002/adfm.201301157
Al MAS NMR study, American Mineralogist, vol.87, issue.10, pp.1307-1320, 2002. ,
DOI : 10.2138/am-2002-1006
Tetrahedral Atom Ordering in a Zeolite Framework: A Key Factor Affecting Its Physicochemical Properties, Journal of the American Chemical Society, vol.133, issue.27, pp.10587-1059810, 1021. ,
DOI : 10.1021/ja202739j
) Local environments of boron heteroatoms in noncrystalline layered borosilicates, Phys Chem Chem Phys, 2015. ,
ceramics from NMR spectroscopy, The snapshot of supercell code from github, pp.9049-9059, 2015. ,
DOI : 10.1002/9780470034590.emrstm1044
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations, Journal of the American Chemical Society, vol.134, issue.41, pp.17178-1718510, 1021. ,
DOI : 10.1021/ja306876u
Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFe x Co 1?x PO 4, 2014. ,
Al NMR Spectroscopy/Quantum Chemical Calculations, Chemistry of Materials, vol.24, issue.21, pp.4068-407910, 1021. ,
DOI : 10.1021/cm3016935
URL : https://hal.archives-ouvertes.fr/hal-00749161
: A New Calcium Borosilicate, Inorganic Chemistry, vol.52, issue.8, pp.4250-425810, 1021. ,
DOI : 10.1021/ic302114t
Multinuclear (67Zn, 119Sn and 65Cu) NMR spectroscopy ??? an ideal technique to probe the cationic ordering in Cu2ZnSnS4 photovoltaic materials, Physical Chemistry Chemical Physics, vol.94, issue.26, pp.10722-10727, 2013. ,
DOI : 10.1002/pip.2279
URL : https://hal.archives-ouvertes.fr/hal-00980235
Solid-State NMR and Raman Spectroscopy To Address the Local Structure of Defects and the Tricky Issue of the Cu/Zn Disorder in Cu-Poor, Zn-Rich CZTS Materials, Inorganic Chemistry, vol.53, issue.16, p.10, 1021. ,
DOI : 10.1021/ic5012346
Chemical structures of hydrazine-treated graphene oxide and generation of aromatic nitrogen doping, Nature Communications, vol.77, issue.103, p.63810, 1038. ,
DOI : 10.1038/ncomms1643
First-principles calculations for point defects in solids, Reviews of Modern Physics, vol.86, issue.1, pp.253-305253, 2014. ,
DOI : 10.1103/RevModPhys.86.253
Special quasirandom structures, Physical Review Letters, vol.65, issue.3, pp.353-356, 1990. ,
DOI : 10.1103/PhysRevLett.65.353
Symmetry-adapted configurational modelling of fractional site occupancy in solids, Journal of Physics: Condensed Matter, vol.19, issue.25, pp.953-8984, 2007. ,
DOI : 10.1088/0953-8984/19/25/256201
Algorithm for generating derivative structures, Physical Review B, vol.77, issue.22, 2008. ,
DOI : 10.1103/PhysRevB.77.224115
On the use of symmetry in configurational analysis for the simulation of disordered solids, Journal of Physics: Condensed Matter, vol.25, issue.10, pp.105401-105411, 2013. ,
DOI : 10.1088/0953-8984/25/10/105401
URL : https://hal.archives-ouvertes.fr/hal-00788359
CRYSTAL14: a program for the ab initio investigation of crystalline solids, Int J Quantum Chem, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-01404047
Generating derivative structures at a fixed concentration, Computational Materials Science, vol.59, pp.101-107, 2012. ,
DOI : 10.1016/j.commatsci.2012.02.015
Transformations of the coordinate system (unit-cell transformations), International Union of Crystallography, pp.78-85, 2006. ,
DOI : 10.1107/97809553602060000510
-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model, Physical Review B, vol.71, issue.22, pp.1-16, 2005. ,
DOI : 10.1103/PhysRevB.71.224115
URL : https://hal.archives-ouvertes.fr/hal-01031865
Investigation of band inversion in (Pb, Sn)Te alloys using ab initio calculations, Phys Rev B, vol.77, issue.3, 2008. ,
Every one a Winner or how to Avoid Isomorphism Search when Cataloguing Combinatorial Configurations, Ann Discrete Math, vol.2, issue.08, pp.107-120, 1978. ,
DOI : 10.1016/S0167-5060(08)70325-X
), Molecular Simulation, vol.29, issue.5, pp.291-341, 2003. ,
DOI : 10.1080/0892702031000104887
Open Babel: An open chemical toolbox, Journal of Cheminformatics, vol.3, issue.1, pp.33-43, 2011. ,
DOI : 10.1093/nar/gkp324
Latex2Man, 2010. ,
Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, Computational Materials Science, vol.68, pp.314-319, 2013. ,
DOI : 10.1016/j.commatsci.2012.10.028
CIF2Cell: Generating geometries for electronic structure programs, Computer Physics Communications, vol.182, issue.5, pp.1183-1186, 2011. ,
DOI : 10.1016/j.cpc.2011.01.013
Multinuclear NMR of CaSiO3 glass: simulation from first-principles, Physical Chemistry Chemical Physics, vol.259, issue.295, pp.6054-66, 2010. ,
DOI : 10.1039/b924489a
Narrow-gap semiconductors, pp.10-1007, 1983. ,
Mixed-valence impurities in lead telluride-based solid solutions, Physics-Uspekhi, vol.45, issue.8, pp.819-84610, 1070. ,
DOI : 10.1070/PU2002v045n08ABEH001146
Electronic structure of Ga-, In-, and Tl-doped PbTe: A supercell study of the impurity bands, Physical Review B, vol.78, issue.8, 2008. ,
DOI : 10.1103/PhysRevB.78.085111
Metallic alloys: experimental and theoretical perspectives, pp.978-94, 1994. ,
DOI : 10.1007/978-94-011-1092-1
Coherent and incoherent phase stabilities of thermoelectric rocksalt IV-VI semiconductor alloys, Physical Review B, vol.86, issue.14, pp.1-16144202, 2012. ,
DOI : 10.1103/PhysRevB.86.144202
The alloy theoretic automated toolkit: A user guide, Calphad, vol.26, issue.4, pp.539-55310, 2002. ,
DOI : 10.1016/S0364-5916(02)80006-2
Generalized cluster description of multicomponent systems, Physica A: Statistical Mechanics and its Applications, vol.128, issue.1-2, pp.334-35010, 1984. ,
DOI : 10.1016/0378-4371(84)90096-7
Physics of ice, 2002. ,
DOI : 10.1093/acprof:oso/9780198518945.001.0001
The distribution of aluminum in the tetrahedra of silicates and aluminates, Am Mineral, vol.39, issue.12, pp.92-96, 1954. ,
Direct evidence of Lowenstein's rule violation in swelling high-charge micas, Chemical Communications, vol.106, issue.53, pp.6984-6986, 2014. ,
DOI : 10.1039/c4cc01632g
Efficient stochastic generation of special quasirandom structures, Calphad, vol.42, pp.13-18, 2013. ,
DOI : 10.1016/j.calphad.2013.06.006
Vacancy ordering and electronic structure of ?-Fe 2 O 3 (maghemite): a theoretical investigation, J Phys Condens Matter Inst Phys J, vol.222225, issue.25, pp.255401-255411, 2010. ,
total-energy calculations using a plane-wave basis set, Physical Review B, vol.54, issue.16, pp.11169-11186, 1996. ,
DOI : 10.1103/PhysRevB.54.11169
for three-dimensional visualization of crystal, volumetric and morphology data, Journal of Applied Crystallography, vol.51, issue.6, pp.1272-1276, 2011. ,
DOI : 10.1107/S0021889811038970
Structural and electrical characteristics of iodidely synthesized Pb1-xSnxTe crystals, Crystal Research and Technology, vol.18, issue.11, pp.109-112, 1984. ,
DOI : 10.1002/crat.2170191129
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction, The Journal of Chemical Physics, vol.120, issue.24, pp.11376-11379, 2004. ,
DOI : 10.1063/1.1765099