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- Title
Pressure-induced polymorphism in nanostructured SnSe.
- Authors
Michielon de Souza, Sergio; Ordozgoith da Frota, Hidembergue; Trichês, Daniela Menegon; Ghosh, Angsula; Chaudhuri, Puspitapallab; Silva dos Santos Gusmao, Marta; de Figueiredo Pereira, Aercio Filipe Franklim; Couto Siqueira, Mariana; Daum Machado, Kleber; Cardoso de Lima, Joao
- Abstract
The pressure-induced phase transitions in nanostructured SnSe were investigated using angle-dispersive X-ray diffraction in a synchrotron source along with first-principles density functional theory (DFT) calculations. The variation of the cell parameters along with enthalpy calculations for pressures up to 18 GPa have been considered. Both the experimental and the theoretical approaches demonstrate a phase transition at around 4 GPa. Below 8.2 GPa the X-ray diffraction patterns were fitted using the Rietveld method with space group Pnma (No. 62). The lattice parameters and atomic positions for the above-mentioned symmetry were used in DFT calculations of thermodynamic parameters. The enthalpy calculations with the computationally optimized structure and the proposed Pnma structure of SnSe were compatible. The variations of the cell volume for the high-pressure phases are described by a third-order Birch-Murnaghan equation of state.
- Subjects
GENETIC polymorphisms; NANOELECTROMECHANICAL systems; X-ray diffraction measurement
- Publication
Journal of Applied Crystallography, 2016, Vol 49, Issue 1, p213
- ISSN
0021-8898
- Publication type
Article
- DOI
10.1107/S1600576715023663