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arxiv: 1401.2365 · v3 · pith:G7XJF4FLnew · submitted 2014-01-10 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall

Silicane and germanane: tight-binding and first-principles studies

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hall
keywords first-principlestight-bindinggermananemodelsilicaneanalysecalculationscomposition
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We present a first-principles and tight-binding model study of silicane and germanane, the hydrogenated derivatives of two-dimensional silicene and germanene. We find that the materials are stable in freestanding form, analyse the orbital composition, and derive a tight-binding model using first-principles calculations to fit the parameters.

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