Document Detail


Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study.
MedLine Citation:
PMID:  21832518     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
We present the results of a plane wave based density functional study of the structure and properties of tetragonal zirconia in the range of pressures from 0 to 50 GPa. We predict a transition to a fluorite-type cubic structure at 37 GPa which is likely to be of a soft mode origin and is accompanied by a power law decrease of the frequency of the Raman-active A(1g) mode. A detailed study of the pressure effect on phonon modes is given, including theoretical Raman spectra and their pressure dependence. Our results provide a consistent picture of the pressure-induced phase transition in tetragonal zirconia.
Authors:
Victor Milman; Alexander Perlov; Keith Refson; Stewart J Clark; Jacob Gavartin; Bjoern Winkler
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Publication Detail:
Type:  Journal Article     Date:  2009-11-06
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  21     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2009 Dec 
Date Detail:
Created Date:  2011-08-11     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  England    
Other Details:
Languages:  eng     Pagination:  485404     Citation Subset:  IM    
Affiliation:
Accelrys, 334 Science Park, Cambridge CB4 0WN, UK.
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