Phonons in the β-tin, Imma, and sh phases of silicon from ab initio calculations

Katalin Gaál-Nagy and Dieter Strauch
Phys. Rev. B 73, 014117 – Published 30 January 2006

Abstract

We study the lattice statics and dynamics of Si near the βtinImmash phase transitions. The pressure at and the order of the phase transitions can be determined precisely from the dynamical rather than the static properties. We also present an interpretation of measured Raman frequencies of a high-pressure structure of silicon correcting a previous assignment to the β-tin phase, since the Imma phase was unknown. With the new assignment, the ab initio phonon frequencies display an excellent agreement with the experimental data. The shImma transition is accompanied by soft modes which should be accessible in future experiments. The phonon-dispersion curves and density of states point at irregularities of the behavior of the superconducting temperature as a function of the pressure for these phases.

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  • Received 14 December 2005

DOI:https://doi.org/10.1103/PhysRevB.73.014117

©2006 American Physical Society

Authors & Affiliations

Katalin Gaál-Nagy* and Dieter Strauch

  • Institut für Theoretische Physik, Universität Regensburg, D-93040 Regensburg, Germany

  • *Present address: Dipartimento di Fisica and INFM, Università degli Studi di Milano, via Celoria 16, I-20133 Milano, Italy. Electronic address: katalin.gaal-nagy@physik.uni-regensburg.de

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Vol. 73, Iss. 1 — 1 January 2006

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