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Novel metastable metallic and semiconducting germaniums.

ABSTRACT: Group-IVa elements silicon and germanium are known for their semiconducting properties at room temperature, which are technologically critical. Metallicity and superconductivity are found at higher pressures only, Ge β-tin (tI4) being the first high-pressure metallic phase in the phase diagram. However, recent experiments suggest that metallicity in germanium is compatible with room conditions, calling for a rethinking of our understanding of its phase diagram. Missing structures can efficiently be identified based on structure prediction methods. By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase (mC16) with four-membered rings, less dense than diamond and compressible into β-tin phase (tI4) was found. Tetragonal bct-5 appeared between diamond and tI4. mC16 is a narrow-gap semiconductor, while bct-5 is metallic and potentially still superconducting in the very low pressure range. This finding may help resolving outstanding experimental issues.

SUBMITTER: Selli D

PROVIDER: S-EPMC3598005 | biostudies-other | 2013

REPOSITORIES: biostudies-other

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