We present an ab-initio study of the high-pressure phase transitions through the structure sequence beta-tin->Imma->sh of silicon. The plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP is used. We determine the equilibrium properties of each structure and the critical values of the phase transition under hydrostatic pressure. We observe a continuous phase transition from the beta-tin to the Imma phase and a discontinuous one from the Imma to the sh phase.
Ab-initio study of the Imma phase in silicon / Katalin Gaal-Nagy, Dieter Strauch. - In: COMPUTATIONAL MATERIALS SCIENCE. - ISSN 0927-0256. - 30:1-2(2004 May 01), pp. 8-15.
Ab-initio study of the Imma phase in silicon
Katalin Gaal-Nagy;
2004
Abstract
We present an ab-initio study of the high-pressure phase transitions through the structure sequence beta-tin->Imma->sh of silicon. The plane-wave pseudopotential approach to the density-functional theory within the generalized-gradient approximation implemented in VASP is used. We determine the equilibrium properties of each structure and the critical values of the phase transition under hydrostatic pressure. We observe a continuous phase transition from the beta-tin to the Imma phase and a discontinuous one from the Imma to the sh phase.Pubblicazioni consigliate
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