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High Pressure Research
An International Journal
Volume 24, 2004 - Issue 1
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Original Articles

Study of the Peierls distortion in Na8@Si-34 under pressure

Pages 139-147 | Received 28 May 2003, Accepted 15 Dec 2003, Published online: 08 Jun 2010
 

Abstract

Recent EXAFS experiments have shown that a Peierls distortion can occur in alkali sublattices [Brunet et al., Phys. Rev. B 61, 16550 (2000)]. This shows that even though all the alkali metals crystallise under ambient conditions in compact structures, the sodium sublattice in Na8@Si-34 undergoes a symmetry-breaking transition and forms dimers. In this article, the evolution of this distortion under pressure is predicted within the local density approximation of the density–functional theory. We find a transition from a distorted structure to a regular diamond sublattice at 3.9 GPa, which is also discussed using a semi-empirical model.

Acknowledgements

We gratefully acknowledge Dr. A. San Miguel (University Claude Bernard, Lyon, France) for invaluable discussions. This work was supported by FNRS Grant No. 9.4565.96F.

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