Structural transformation and vibrational properties of BaC 2 at high pressure

I. Efthimiopoulos*, K. Kunc, G. V. Vazhenin, E. Stavrou, K. Syassen, M. Hanfland, St Liebig, U. Ruschewitz

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


We show that the ambient-pressure tetragonal phase of BaC 2 (CaC 2-type, space group I4/mmm), with sixfold coordination of Ba atoms and C 2 dumbbells, transforms reversibly to a new structure type at 4 GPa; it is an eight-coordinated rhombohedral modification (space group R3̄m), which can be viewed as a distorted variant of the CsCl-type structure. X-ray diffraction experiments further reveal an irreversible amorphization of BaC 2 above 30 GPa. The possibility of a pressure-induced polymerization of isolated C 2 dumbbells into a network is considered. We also study lattice dynamics of both crystalline phases by Raman measurements, and compare the experimental observations on structures, phonons, and the first phase transition with the results of ab initio calculations. The latter also supply additional data on atomic positions, interatomic distances, and the volume-dependent equation of state (total energy and pressure).

Original languageEnglish
Article number054105
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number5
StatePublished - 9 Feb 2012
Externally publishedYes


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