Powder Diffraction+Computational Methods

  • L’ubomír Smrčok
Conference paper
Part of the NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB)


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.


Natural Bond Orbital Rietveld Refinement Vibrational Density Crystal Chemical Analysis Valence Charge Density 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



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 [31] has many years ago triggered my interest in the field of solid-state calculations.


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Copyright information

© Springer Science+Business Media Dordrecht 2012

Authors and Affiliations

  1. 1.Institute of Inorganic Chemistry, Slovak Academy of SciencesBratislavaSlovak Republic

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