Dalton Transactions · 2016 · 13 citations · 58 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsSolid State PhysicsSolid-state ChemistryAb Initio MethodsCrystal ChemistryCrystallographyMagnetism In SolidsMagnetism Of Inorganic CompoundsStructure DeterminationAb Initio CalculationsCrystal Structure DeterminationCrystallographic CharacterizationCrystallographic Symmetry AnalysisFirst-principles MagnetismRietveld AnalysisRietveld RefinementRoom-temperature Crystallography
The structure and dynamics of Ba<sub>5</sub>AlF<sub>13</sub>are resolved by combining complementary information from powder diffraction,<sup>27</sup>Al and<sup>19</sup>F ultra-fast MAS NMR and DFT calculations.
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Generalized Gradient Approximation Made Simple
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Natural Sciences, Chemistry, Physics +16
First principles methods using CASTEP
Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text
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First-principles simulation: ideas, illustrations and the CASTEP code
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