A Waśkowska et al 2004 J. Phys.: Condens. Matter 16 53 doi:10.1088/0953-8984/16/1/006
High-pressure behaviour of selenium-based spinels and related structures—an experimental and theoretical study
A Waśkowska1, L Gerward2,6, J Staun Olsen3, M Feliz4, R Llusar4, L Gracia4, M Marqúes5 and J M Recio5
Show affiliationsThe high-pressure structural behaviour of the cubic spinel CdCr2Se4 (space group 
) and tetragonal CdGa2Se4 (
) has been investigated experimentally and theoretically in order to understand the large difference in compressibility between the two selenides. The experimental values of the bulk modulus for these compounds are 101(2) and 48(2) GPa, respectively. These values compare well with 92 and 44 GPa obtained from first-principles calculations based on the density functional theory formalism. The observed difference in compressibility between the cubic and tetragonal structures can be understood in terms of polyhedral analysis. In a hypothetical cubic spinel structure (
), the calculated bulk modulus for CdGa2Se4 is 85 GPa. This value together with the experimental and theoretical results for CdCr2Se4 suggest that the selenium-based cubic spinels should have a bulk modulus about 100 GPa, which is half the value found for the oxide spinels.
- PACS
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62.50.-p High-pressure effects in solids and liquids
61.50.Ah Theory of crystal structure, crystal symmetry; calculations and modeling
- Subjects
- Dates
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Issue 1 (14 January 2004)
Received 5 May 2003
Published 15 December 2003
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High-pressure behaviour of selenium-based spinels and related structures—an experimental and theoretical study
A Waśkowska et al 2004 J. Phys.: Condens. Matter 16 53
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