First-Principles Study of Structural and Electronic Properties of Germanene

Details First-Principles Study of Structural and Electronic Properties of Germanene First-Principles Study of Structural and Electronic Properties of Germanene

2011-11-28

arxiv.org/abs/1111.6333v1

AIP Conference Proceedings 1349, 823-824 (2011)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Presented in Solid State Physics, Proceedings of the 55th DAE Solid State Physics Symposium 2010, 26-30 December 2010, Manipal

Scientific paper

10.1063/1.3606111

The ground state structural and electronic properties of germanene (the germanium analogue of graphene) are investigated using first-principles calculations. On structure optimization, the graphene-like honeycomb structure of germanene turns out as buckled (buckling parameter $\Delta = 0.635$ \AA) in contrast with graphene's planar structure (buckling parameter $\Delta = 0.0$ \AA). In spite of this, germanene has similar electronic structure as that of graphene. While corroborating the reported results, we newly predict the in-plane contraction of hexagonal Ge with (thermal) stretching along the "c" axis, akin to a phenomenon observed in graphite.

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