CaSO4 and its pressure-induced phase transitions. A density functional theory study
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Other documents of the author: Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel; Andres, Juan
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comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/ic202056b |
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Title
CaSO4 and its pressure-induced phase transitions. A density functional theory studyDate
2012-02Publisher
American Chemical SocietyISSN
0020-1669Type
info:eu-repo/semantics/articleVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ... [+]
Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional theory at the B3LYP level for all crystal structures considered. The following sequence of pressure-driven structural transitions has been found: anhydrite, Cmcm (in parentheses the transition pressure) → monazite-type,P21/n (5 GPa) → barite-type, Pnma (8 GPa), and scheelite-type, I41/a (8 GPa). The equation of state of the different polymorphs is determined, while their corresponding vibrational properties have been calculated and compared with previous theoretical results and experimental data. [-]
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Inorganic Chemistry (Feb. 2012), vol. 51, no. 3, 1751–1759Rights
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