We present an ab-initio study of the phase transition cubic diamond->beta-tin in Si and Ge under hydrostatic and non-hydrostatic pressure. For this purpose we have developed a new method to calculate the influence of non-hydrostatic pressure components not only on the transition pressure but also on the enthalpy barriers between the phases. The calculations were performed using the plane-wave pseudopotential approach to the density-functional theory within the local-density and the generalized-gradient approximation implemented in VASP. We find good agreement with available experimental and other theoretical data.

Transition pressures and enthalpy barriers for the cubic diamond->beta-tin transition in Si and Ge under non-hydrostatic conditions / Katalin Gaal-Nagy, Dieter Strauch. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 73:13(2006 Apr 04), pp. 134101.134101-1-134101.134101-7.

Transition pressures and enthalpy barriers for the cubic diamond->beta-tin transition in Si and Ge under non-hydrostatic conditions

Katalin Gaal-Nagy;
2006

Abstract

We present an ab-initio study of the phase transition cubic diamond->beta-tin in Si and Ge under hydrostatic and non-hydrostatic pressure. For this purpose we have developed a new method to calculate the influence of non-hydrostatic pressure components not only on the transition pressure but also on the enthalpy barriers between the phases. The calculations were performed using the plane-wave pseudopotential approach to the density-functional theory within the local-density and the generalized-gradient approximation implemented in VASP. We find good agreement with available experimental and other theoretical data.
Ab initio calculation ; high-pressure phase transitions ; non-hydrostatic conditions
4-apr-2006
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/25347
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