Effect of strain on geometric and electronic structures of graphene on Ru(0001) surface |
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| Authors: | Sun Jia-Tao Du Shi-Xuan Xiao Wen-De Hu Hao Zhang Yu-Yang Li Guo and Gao Hong-Jun |
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| Affiliation: | Nanoscale Physics and Devices Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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| Abstract: | 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. |
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| Keywords: | first-principles calculations graphene strain electronic structure |
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