Bonding in the metallic molecular solid α-Gallium

摘要: ABSTRACTSolid, liquid and alloyed phases of gallium play a role in variety important technological applications. While many the involved these applications are metallic, some have been proposed or known to contain covalently bound Ga dimers. Thus, understanding nature bonding is crucial development Ga-based materials. The solid phase at ambient conditions, α-Ga, metallic composed molecular dimers, can serve as testing ground for studying with electronic structure calculations. We use density functional theory-based dynamics simulations conjunction maximally localised Wannier functions examine chemical α-Ga. propose geometric criterion defining various environments, which enables quantification covalent weak bonds gallium. additionally connect α-Ga its phonon states discuss similaritie...