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http://hdl.handle.net/10119/12219
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| 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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