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| 题名: | First-principles study on competing phases of silicene: Effect of substrate and strain |
| 作者: | Lee, Chi-Cheng;Fleurence, Antoine;Friedlein, Rainer;Yukiko, Yamada-Takamura;Ozaki, Taisuke |
| 日期: | 2013-10-04 |
| 上传时间: | 2019-10-01 12:10:20 (UTC+8) |
| 摘要: | 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. |
| 關聯: | Phys. Rev. B 88(16), p.165404 |
| DOI: | 10.1103/PhysRevB.88.165404 |
| 显示于类别: | [物理學系暨研究所] 期刊論文
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