| Compression of Silver Sulfide: X-ray Diffraction Measurements and Total-Energy Calculations. | |
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MedLine Citation:
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PMID: 22530949 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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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:
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Type: JOURNAL ARTICLE Date: 2012-4-24 |
Journal Detail:
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Title: Inorganic chemistry Volume: - ISSN: 1520-510X ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-25 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0366543 Medline TA: Inorg Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Departamento de Quı́mica Fı́sica I, Universidad Complutense de Madrid , 28040 Madrid, Spain. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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