Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit

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	Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit
	Xiao, RJ ; Tasnadi, F ; Koepernik, K ; Venderbos, JWF ; Richter, M ; Taut, M
刊名	PHYSICAL REVIEW B
	2011
卷号	84 期号:16
关键词	ELECTRONIC-PROPERTIES BILAYER GRAPHENE SUBSTRATE GRAPHITE SOLITONS BANDGAP SCHEME ENERGY FIELD
ISSN号	1098-0121
通讯作者	Xiao, RJ: IFW Dresden, POB 270116, D-01171 Dresden, Germany.
中文摘要	A comprehensive density-functional theory (DFT)-based investigation of rhombohedral (ABC)-type graphene stacks with finite and infinite layer numbers and zero or finite static electric fields applied perpendicular to the surface is presented. Electronic band structures and field-induced charge densities are critically compared with related literature data including tight-binding and DFT approaches as well as with our own results on (AB) stacks. It is found that the undoped AB bilayer has a tiny Fermi line consisting of one electron pocket around the K point and one hole pocket on the line K-Gamma. In contrast to (AB) stacks, the breaking of translational symmetry by the surface of finite (ABC) stacks produces a gap in the bulklike states for slabs up to a yet unknown critical thickness N(semimet) >> 10, while ideal (ABC) bulk (beta graphite) is a semimetal. Unlike in (AB) stacks, the ground state of (ABC) stacks is shown to be topologically nontrivial in the absence of an external electric field. Consequently, surface states crossing the Fermi level must unavoidably exist in the case of (ABC)-type stacking, which is not the case in (AB)-type stacks. These surface states in conjunction with the mentioned gap in the bulklike states have two major implications. First, electronic transport parallel to the slab is confined to a surface region up to the critical layer number N(semimet). Related implications are expected for stacking domain walls and grain boundaries. Second, the electronic properties of (ABC) stacks are highly tunable by an external electric field. In particular, the dielectric response is found to be strongly nonlinear and can, e. g., be used to discriminate slabs with different layer numbers. Thus, (ABC) stacks rather than (AB) stacks with more than two layers should be of potential interest for applications relying on the tunability by an electric field.
收录类别	SCI
资助信息	Deutsche Forschungsgemeinschaft [RI932/6-1]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/35715]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Xiao, RJ,Tasnadi, F,Koepernik, K,et al. Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit[J]. PHYSICAL REVIEW B,2011,84(16).
APA	Xiao, RJ,Tasnadi, F,Koepernik, K,Venderbos, JWF,Richter, M,&Taut, M.(2011).Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit.PHYSICAL REVIEW B,84(16).
MLA	Xiao, RJ,et al."Density functional investigation of rhombohedral stacks of graphene: Topological surface states, nonlinear dielectric response, and bulk limit".PHYSICAL REVIEW B 84.16(2011).