TDDFT study of time-dependent and static screening in graphene

Despoja, Vito and Mowbray, D. J. and Vlahović, D. and Marušić, Leonardo (2012) TDDFT study of time-dependent and static screening in graphene. Physical Review B, 86 (19). pp. 195429-10. ISSN 1098-0121

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Time-dependent density functional theory (TDDFT) within the random phase approximation (RPA) is used to obtain the time evolution of the induced potential produce by the sudden formation of a C 1s core hole inside a graphene monolayer, and to show how the system reaches the equilibrium potential. The characteristic oscillations in the time-dependent screening potential are related to the excitations of π and σ+π plasmons as well as the low energy 2D plasmons in doped graphene. The equilibrium RPA screened potential is compared with the DFT effective potential, yielding good qualitative agreement. The self energy of a point charge near a graphene monolayer is shown to demonstrate an image potential type behavior, Ze/(z−z0), down to very short distances (4 a.u.) above the graphene layer. Both results are found to agree near quantitatively with the DFT ground state energy shift of a Li+ ion placed near a graphene monolayer.

Item Type: Article
Date: November 2012
Subjects: NATURAL SCIENCES > Physics
Additional Information: Copyright (2012) by the American Physical Society.
Divisions: Faculty of Science > Department of Physics
Project code: 255255
Publisher: American Physical Society
Depositing User: Gordana Stubičan Ladešić
Date Deposited: 03 Jun 2014 07:43
Last Modified: 23 Feb 2016 15:51

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