Stability and electronic structure of the cinnabar phase in GaAs

A.A. Kelsey, G.J. Ackland, S.J. Clark

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We have performed ab initio pseudopotential calculations to investigate the pressure-induced phase transitions in GaAs in the light of the recent experimental observation of a stable cinnabar structure. We find that a cinnabar structure is metastable with respect to other candidate structures, although extremely close to stability for pressures in the region of 16 GPa. This is in good agreement with experiment, where it has been observed to coexist with the zinc-blende and Cmcm phases in this pressure regime. It had been suggested that the cinnabar structure is the only known semiconducting high-pressure phase in a III-V compound. We perform band-structure calculations on this high-pressure structure and confirm that the material is semiconducting. © 1998 The American Physical Society.
Original languageEnglish
Pages (from-to)R2029-R2032
Number of pages4
JournalPhysical review B: Condensed matter and materials physics
Issue number4
Publication statusPublished - 15 Jan 1998


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