Novel metastable metallic and semiconducting germaniums

Selli, Daniele, Baburin, Igor A., Martonák, Roman and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2013. Novel metastable metallic and semiconducting germaniums. Scientific Reports 3 , 1466. 10.1038/srep01466

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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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Electronic devices; Structure of solids and liquids; Superconductors; Superconducting properties and materials
Publisher:	Nature Publishing Group
ISSN:	2045-2322
Last Modified:	25 Oct 2022 08:07
URI:	https://orca.cardiff.ac.uk/id/eprint/51524

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