Effect of strain on geometric and electronic structures of graphene on a Ru(0001) surface  

作　　者：孙家涛 杜世萱 肖文德 胡昊 张余洋 李果 高鸿钧 

机构地区：[1]Nanoscale Physics and Devices Laboratory,Institute of Physics,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2009年第7期3008-3013,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant No 10774176);National Basic Research Program of China (Grant Nos 2006CB806202,2006CB921305 and 2006CB929103);the Shanghai Supercomputing Center,Chinese Academy of Sciences,and the Supercomputing Center,Chinese Academy of Sciences

摘　　要：The atomic and electronic structures of a graphene monolayer on a Ru（0001） surface under compressive strain are investigated by using first-principles calculations.Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru（0001） substrate separately.Considering the strain induced by the lattice mismatch,we optimize the atomic structures and investigate the electronic properties of the graphene.Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N × N superlattice and the substrate.The strain does not induce significant changes in electronic structure.Furthermore,the results calculated in the local density approximation （LDA） are compared with those obtained in the generalized gradient approximation （GGA）,showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.The atomic and electronic structures of a graphene monolayer on a Ru（0001） surface under compressive strain are investigated by using first-principles calculations.Three models of graphene monolayers with different carbon periodicities due to the lattice mismatch are proposed in the presence and the absence of the Ru（0001） substrate separately.Considering the strain induced by the lattice mismatch,we optimize the atomic structures and investigate the electronic properties of the graphene.Our calculation results show that the graphene layers turn into periodic corrugations and there exist strong chemical bonds in the interface between the graphene N × N superlattice and the substrate.The strain does not induce significant changes in electronic structure.Furthermore,the results calculated in the local density approximation （LDA） are compared with those obtained in the generalized gradient approximation （GGA）,showing that the LDA results are more reasonable than the GGA results when only two substrate layers are used in calculation.

关 键 词：first-principles calculations GRAPHENE strain electronic structure 

分 类 号：O469[理学—凝聚态物理]