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arXiv · 1702.07114

Dirac Cone Pairs in Silicene Induced by Interface Si-Ag Hybridization: A First Principles Effective Band Study

Chao Lian·Sheng Meng
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Abstract

Using density functional theory combined with orbital-selective band unfolding techniques, we study the effective band structure of silicene($3\times3$)/Ag(111)($4\times4$) structure. Consistent with the ARPES spectra recently obtained by Feng et al. [Proc. Natl. Acad. Sci. 113, 14656 (2016)], we observe six pairs of Dirac cones near the boundary of the Brillouin zone (BZ) of Ag($1\times1$), while no Dirac cone is observed inside the BZ. Furthermore, we find that these Dirac cones are induced by the interfacial Si-Ag hybridization, mainly composed of Si p$_z$ orbitals and Ag sp bands, which is intrinsically different from the Dirac cones in freestanding silicene.

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Chao Lian, Sheng Meng. 2017-02-23. Dirac Cone Pairs in Silicene Induced by Interface Si-Ag Hybridization: A First Principles Effective Band Study. https://doi.org/10.1103/physrevb.95.245409

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