Transition pressures and enthalpy barriers for the cubic diamond-tin transition in Si and Ge under nonhydrostatic conditions

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Katalin Gaál-Nagy^1,2 and Dieter Strauch²
¹European Theoretical Spectroscopy Facility (ETSF), CNISM-CNR-INFM, and Dipartimento di Fisica dell'Università degli Studi di Milano, via Celoria 16, I-20133 Milano, Italy
²Institut für Theoretische Physik, Universität Regensburg, D-93040 Regensburg, Germany

Received 29 August 2005; revised 21 February 2006; published 4 April 2006

Wepresent an ab initio study of the phase transition cubicdiamond --> beta -tin in Si and Ge under hydrostatic and nonhydrostatic pressure.For this purpose we have developed a method to calculatethe influence of nonhydrostatic pressure components not only on thetransition pressure but also on the enthalpy barriers between thephases. The calculations were performed using the plane-wave pseudopotential approachto the density-functional theory within the local-density and the generalized-gradientapproximation implemented in VASP. We find good agreement with availableexperimental and other theoretical data.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.134101
DOI:	10.1103/PhysRevB.73.134101
PACS:	64.70.Kb; 71.15.Nc; 81.40.Vw 64.70.Kb Solid–solid transitions 71.15.Nc Total energy and cohesive energy calculations (condensed matter) 81.40.Vw Pressure treatment of materials YEAR: 2006
KEYWORDS:	silicon, germanium, elemental semiconductors, crystal structure, high-pressure solid-state phase transformations, enthalpy, ab initio calculations, pseudopotential methods, density functional theory

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