教師資料查詢 | 類別: 期刊論文 | 教師: 李啟正 LEE, CHI-CHENG (瀏覽個人網頁)

標題:First-principles study on competing phases of silicene: Effect of substrate and strain
學年102
學期1
出版(發表)日期2013/10/04
作品名稱First-principles study on competing phases of silicene: Effect of substrate and strain
作品名稱(其他語言)
著者Chi-Cheng Lee; Antoine Fleurence; Rainer Friedlein; Yukiko Yamada-Takamura; Taisuke Ozaki
單位
出版者
著錄名稱、卷期、頁數Phys. Rev. B 88(16), p.165404
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.
關鍵字
語言英文(美國)
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式,電子版
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