作者
David Santamarı́a-Pérez, Miriam Marques, Raquel Chulia-Jordan, Jose M Menendez, Oscar Gomis, Javier Ruiz-Fuertes, Juan A Sans, Daniel Errandonea, Jose M Recio
发表日期
2012/5/7
期刊
Inorganic Chemistry
卷号
51
期号
9
页码范围
5289-5298
出版商
American Chemical Society
简介
Angle-dispersive X-ray diffraction measurements have been performed in acanthite, Ag2S, 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-PbCl2-like monoclinic structure (space group P21/n) to an orthorhombic Ag2Se-type structure (space group P212121). The compressibility of the lattice parameters and the equation of state of both phases have been determined. A second phase transition to a P21/n phase has been found, which is a slight modification of the low-pressure structure (Co2Si-related structure). The initial monoclinic phase was fully recovered after decompression. Density functional and, in particular, GGA+U …
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