Ab initio study of the β-tinImma→sh phase transitions in silicon and germanium

Katalin Gaál-Nagy, Pasquale Pavone, and Dieter Strauch
Phys. Rev. B 69, 134112 – Published 23 April 2004
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Abstract

We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd β-tin Imma sh phase transitions. We have used the plane-wave pseudopotential approach to the density-functional theory implemented within the Vienna ab initio simulation package. We have determined the equilibrium properties of each structure and the values of the critical parameters including a hysteresis effect at the phase transitions. The order of the phase transitions has been obtained from the pressure dependence of the enthalpy and of the structure parameters. The commonly used tangent construction is shown to be very unreliable in this case. Our calculations identify a first-order phase transition from the cd to the β-tin and from the Imma to the sh phase, and they indicate the possibility of a second-order phase-transition from the β-tin to the Imma phase. Finally, we have derived the enthalpy barriers between the phases.

  • Received 14 August 2003

DOI:https://doi.org/10.1103/PhysRevB.69.134112

©2004 American Physical Society

Authors & Affiliations

Katalin Gaál-Nagy, Pasquale Pavone, and Dieter Strauch

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

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Issue

Vol. 69, Iss. 13 — 1 April 2004

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