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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/12909

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
Yamada-Takamura, Yukiko
Ozaki, Taisuke
Issue Date: 2014-12-01
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 90
Number: 24
Start page: 241402-1
End page: 241402-5
DOI: 10.1103/PhysRevB.90.241402
Abstract: The origin of the large-scale stripe pattern of epitaxial silicene on the ZrB_2(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.
Rights: Chi-Cheng Lee, Antoine Fleurence, Rainer Friedlein, Yukiko Yamada-Takamura, and Taisuke Ozaki, Physical Review B, 90(24), 2014, 241402-1-241402-5. Copyright 2014 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.90.241402
URI: http://hdl.handle.net/10119/12909
Material Type: publisher
Appears in Collections:c10-1. 雑誌掲載論文 (Journal Articles)

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