Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene

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Title:	Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene
Authors:	Lee, Chi-Cheng;Fleurence, Antoine;Friedlein, Rainer;Yukiko, Yamada-Takamura;Ozaki, Taisuke
Date:	2014-12
Issue Date:	2019-10-01 12:10:31 (UTC+8)
Abstract:	The origin of the large-scale stripe pattern of epitaxial silicene on the ZrB2(0001) surface observed by scanning tunneling microscopy experiments is revealed by first-principles calculations. Without stripes, the (√3×√3)-reconstructed, one-atom-thick Si layer is found to exhibit a “zero-frequency” phonon instability at the M point. In order to avoid a divergent response, the relevant phonon mode triggers the spontaneous formation of a new phase with a particular stripe pattern offering a way to lower both the atomic surface density and the total energy of silicene on the particular substrate. The observed mechanism is a way for the system to handle epitaxial strain and may therefore be more common in two-dimensional epitaxial materials exhibiting a small lattice mismatch with the substrate.
Relation:	Phys. Rev. B 90(24), p.241402(R)
DOI:	10.1103/PhysRevB.90.241402
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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