Document Detail

A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects.
MedLine Citation:
PMID:  22830722     Owner:  NLM     Status:  In-Data-Review    
The pressure dependence of bulk properties for the group 12 chalcogenides MX (M = Zn, Cd, Hg; X = S, Se, Te) from density functional theory are presented. Energy-volume and corresponding enthalpy-pressure relationships are determined to obtain the transition paths and properties of various high-pressure phases. The influence of relativistic effects is discussed with the aim to explain the unique behavior of the mercury chalcogenides as compared to the lighter zinc and cadmium homologs at high pressures. The neglect of relativistic effects leads to a more CdX like behavior of the mercury chalcogenides, and the pronounced change in coordination of the cinnabar phase at high pressures is due to relativistic effects.
S Biering; P Schwerdtfeger
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Jul 
Date Detail:
Created Date:  2012-07-26     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  034705     Citation Subset:  IM    
Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, North Shore City, 0745 Auckland, New Zealand.
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