Novel metastable metallic and semiconducting germaniums

作者：Selli Daniele; Baburin Igor A; Martonak Roman; Leoni Stefano^*

来源：Scientific Reports, 2013, 3(1): 1466.

DOI：10.1038/srep01466

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 beta-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 beta-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.

• 出版日期2013-3-15