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Phys. Rev. B 73, 014117 (2006) [4 pages]

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

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Katalin Gaál-Nagy and Dieter Strauch
Institut für Theoretische Physik, Universität Regensburg, D-93040 Regensburg, Germany

Received 14 December 2005; published 30 January 2006

Westudy the lattice statics and dynamics of Si near the beta -tin --> Imma --> sh phase transitions. The pressure at and the order ofthe phase transitions can be determined precisely from the dynamicalrather than the static properties. We also present an interpretationof measured Raman frequencies of a high-pressure structure of siliconcorrecting a previous assignment to the beta -tin phase, since theImma phase was unknown. With the new assignment, the abinitio phonon frequencies display an excellent agreement with the experimentaldata. The sh --> Imma transition is accompanied by soft modes whichshould be accessible in future experiments. The phonon-dispersion curves anddensity of states point at irregularities of the behavior ofthe superconducting temperature as a function of the pressure forthese phases.

©2006 The American Physical Society

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.014117
DOI:	10.1103/PhysRevB.73.014117
PACS:	63.20.Dj; 61.50.Ks; 71.15.Mb; 71.15.Nc 63.20.Dj Phonon states and bands, normal modes, and phonon dispersion 61.50.Ks Crystallographic aspects of phase transformations; pressure effects 71.15.Mb Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure) 71.15.Nc Total energy and cohesive energy calculations (condensed matter) YEAR: 2006
KEYWORDS:	silicon, elemental semiconductors, ab initio calculations, phonon dispersion relations, high-pressure solid-state phase transformations, soft modes, electronic density of states

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