First-principles study on competing phases of silicene: Effect of substrate and strain

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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;Yukiko, Yamada-Takamura;Ozaki, Taisuke
Date:	2013-10-04
Issue Date:	2019-10-01 12:10:20 (UTC+8)
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.
Relation:	Phys. Rev. B 88(16), p.165404
DOI:	10.1103/PhysRevB.88.165404
Appears in Collections:	[Graduate Institute & Department of Physics] Journal Article

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