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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/12219

Title: First-principles study on competing phases of silicene: Effect of substrate and strain
Authors: Lee, Chi-Cheng
Fleurence, Antoine
Friedlein, Rainer
Yamada-Takamura, Yukiko
Ozaki, Taisuke
Issue Date: 2013-10-04
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 88
Number: 16
Start page: 165404-1
End page: 165404-10
DOI: 10.1103/PhysRevB.88.165404
Abstract: The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB_2(0001) surface, has been studied by first-principles calculations. A particular (√3×√3)-reconstructed structural modification was found to be stable on the ZrB_2(0001) surface under epitaxial conditions. In contrast to the planar and buckled forms of free-standing silicene, in this “planar-like” phase, all but one of the Si atoms per hexagon reside in a single plane. While without substrate, for a wide range of strain, this phase is energetically less favorable than the buckled one, it is calculated to represent the ground state on the ZrB_2(0001) surface. The atomic positions are found to be determined by the interactions with the nearest-neighbor Zr atoms competing with Si-Si bonding interactions provided by the constraint of the honeycomb lattice.
Rights: Chi-Cheng Lee, Antoine Fleurence, Rainer Friedlein, Yukiko Yamada-Takamura, and Taisuke Ozaki, Physical Review B, 88(16), 2013, 165404-1-165404-10. http://dx.doi.org/10.1103/PhysRevB.88.165404 Published by the American Physical Society under the terms of the Creative Commons Attribution 3.0 License (http://creativecommons.org/licenses/by/3.0/). Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
URI: http://hdl.handle.net/10119/12219
Material Type: publisher
Appears in Collections:c10-1. 雑誌掲載論文 (Journal Articles)

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