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- W2781931569 abstract "We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd -> beta-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 (VASP). 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. Our calculations identify a first-order phase transition from the cd to the beta-tin and from the Imma to the sh phase, and they indicate the possibility of a second-order phase-transition from the beta-tin to the Imma phase. Finally, we have derived the enthalpy barriers between the phases." @default.
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- W2781931569 date "2003-08-15" @default.
- W2781931569 modified "2023-09-27" @default.
- W2781931569 title "Ab initio study of high-pressure phase transitions in silicon and germanium" @default.
- W2781931569 hasPublicationYear "2003" @default.
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