We study the lattice statics and dynamics of Si near the beta-tin->Imma->sh 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 a new interpretation of measured Raman frequencies of a high-pressure structure of Silicon correcting a previous assignment to the beta-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 sh->Imma 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.

Phonons in the beta-tin, Imma, and sh phases of Silicon from ab initio calculations / Katalin Gaal-Nagy, Dieter Strauch. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 73:1(2006 Jan 30), pp. 014117.014117-1-014117.014117-4.

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

Katalin Gaal-Nagy;
2006

Abstract

We study the lattice statics and dynamics of Si near the beta-tin->Imma->sh 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 a new interpretation of measured Raman frequencies of a high-pressure structure of Silicon correcting a previous assignment to the beta-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 sh->Imma 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.
Ab-initio calculations ; total energy calculations ; phonons ; high-pressure phase transitions
30-gen-2006
http://link.aps.org/abstract/PRB/v73/e014117
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/25958
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