A Mujica et al 2001 J. Phys.: Condens. Matter 13 35 doi:10.1088/0953-8984/13/1/304
A Mujica1,3, S Radescu1, A Muñoz1 and R J Needs2,3
Show affiliationsWe report a first-principles study of high-pressure phases of Ge finding that a Cmca phase is stable in the pressure range 91-155 GPa, while at higher pressures the hcp phase has lower enthalpy. The structural parameters of the Cmca phase are similar to those of other Cmca phases found in Si (Si-VI) and Cs (Cs-V). Our results challenge the experimental report of a transition from the simple hexagonal phase to a double hexagonal close-packed phase in this material.
61.50.Ks Crystallographic aspects of phase transformations; pressure effects
71.20.Mq Elemental semiconductors
62.50.-p High-pressure effects in solids and liquids
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 1 (8 January 2001)
Received 1 September 2000, in final form 15 November 2000
A Mujica et al 2001 J. Phys.: Condens. Matter 13 35
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