Site-different structures from dilithium hexaboride (Li 2 b 6 ) to dimagnesium hexaboride (Mg 2 B 6 ) by first-principles

Journal of Alloys and Compounds（2013）

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摘要

•All structures are thermodynamically stable. All structures are metallic.•Boron sub-lattice have negative-charged atoms and more covalent bonds.•The inter-octahedral binding is more covalent than inner-octahedral binding.•All structures are also mechanically stable.

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关键词

DFT,Electron density,Mechanical properties,Electronic properties,Hardness

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