Inorganic Crystal Structure Prediction - a Dream Coming True?

Various approaches to gain understanding of crystal building principles are classified in two groups. The first being crystal-chemical analysis of known structures and deriving crystallographic rules thereof, while the second is a quantum-chemical stability calculation, combined with local or global...

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Bibliographic Details
Published inActa chimica Slovenica Vol. 53; no. 2
Main Author Meden, A
Format Journal Article
LanguageEnglish
Published 01.01.2006
Subjects
Crystal structure
Crystals
Energy conservation
Gain
Mathematical analysis
Optimization
Quantum chemistry
Stability
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Summary:Various approaches to gain understanding of crystal building principles are classified in two groups. The first being crystal-chemical analysis of known structures and deriving crystallographic rules thereof, while the second is a quantum-chemical stability calculation, combined with local or global energy minimization. Both approaches are discussed in terms of their applicability to crystal structure prediction of inorganic solids. The meaning of a successful structure prediction is defined and its applicability outlined. Anticipation of further development is given at the end.
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ISSN:1318-0207