Document Detail

Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations.
MedLine Citation:
PMID:  22530949     Owner:  NLM     Status:  Publisher    
Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag(2)S, up to 18 GPa in order to investigate its high-pressure structural behavior. They have been complemented by ab initio electronic structure calculations. From our experimental data, we have determined that two different high-pressure phase transitions take place at 5 and 10.5 GPa. The first pressure-induced transition is from the initial anti-PbCl(2)-like monoclinic structure (space group P2(1)/n) to an orthorhombic Ag(2)Se-type structure (space group P2(1)2(1)2(1)). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P2(1)/n phase has been found, which is a slight modification of the low-pressure structure (Co(2)Si-related structure). The initial monoclinic phase was fully recovered after decompression. Density functional and, in particular, GGA+U calculations present an overall good agreement with the experimental results in terms of the high-pressure sequence, cell parameters, and their evolution with pressure.
David Santamarı́a-Pérez; Miriam Marqués; Raquel Chuliá-Jordán; José M Menendez; Oscar Gomis; Javier Ruiz-Fuertes; Juan A Sans; Daniel Errandonea; José M Recio
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-4-24
Journal Detail:
Title:  Inorganic chemistry     Volume:  -     ISSN:  1520-510X     ISO Abbreviation:  -     Publication Date:  2012 Apr 
Date Detail:
Created Date:  2012-4-25     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0366543     Medline TA:  Inorg Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Departamento de Quı́mica Fı́sica I, Universidad Complutense de Madrid , 28040 Madrid, Spain.
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