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Gaál-Nagy, Katalin ; Strauch, Dieter

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

Gaál-Nagy, Katalin und Strauch, Dieter (2006) Phonons in the beta-tin, Imma, and sh phases of Silicon
from ab initio calculations.
Physical Review B 73, 014117.

Veröffentlichungsdatum dieses Volltextes: 05 Aug 2009 13:33
Artikel


Zusammenfassung

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 an interpretation of measured Raman frequencies of a high-pressure structure of silicon correcting a previous assignment to the beta-tin phase, ...

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 an 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.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:73
Seitenbereich:014117
DatumJanuar 2006
InstitutionenPhysik > Institut für Theoretische Physik > Entpflichtete oder im Ruhestand befindliche Professoren > Arbeitsgruppe Dieter Strauch
Identifikationsnummer
WertTyp
10.1103/PhysRevB.73.014117DOI
Stichwörter / KeywordsHIGH-PRESSURE PHASES; HEXAGONAL SILICON; FORCE-CONSTANTS; ELECTRON-GAS; SI; GE; TRANSITION; SUPERCONDUCTIVITY; SEMICONDUCTORS; PSEUDOPOTENTIALS;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
Dokumenten-ID1821

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