Powder Diffraction+Computational Methods
It is proposed that the application of computational methods provides an attractive route towards structures, whose accuracy is well-comparable to that typical for single crystal standards. Although theoretical calculations and powder diffraction seemingly represent completely disjunctive sets, it is demonstrated that they could meet at three stages of structure analysis from powders – initial model building, structure refinement and crystal chemical analysis.
KeywordsNatural Bond Orbital Rietveld Refinement Vibrational Density Crystal Chemical Analysis Valence Charge Density
This contribution was partially supported by Slovak Grant Agency VEGA under the contract 2/0150/09. My thanks are to P. Mach for his critical reading of a draft of the text and also to R. Skorczyk, whom I have never met, but whose paper  has many years ago triggered my interest in the field of solid-state calculations.
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