TDDFT study of time-dependent and static screening in graphene

V. Despoja, D. J. Mowbray, D. Vlahović, and L. Marušić
Phys. Rev. B 86, 195429 – Published 26 November 2012

Abstract

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/(zz0), 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.

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  • Received 13 July 2012

DOI:https://doi.org/10.1103/PhysRevB.86.195429

©2012 American Physical Society

Authors & Affiliations

V. Despoja1,2,*, D. J. Mowbray3,2, D. Vlahović1, and L. Marušić4

  • 1Department of Physics, University of Zagreb, Bijenička 32, HR-10000 Zagreb, Croatia
  • 2Donostia International Physics Center (DIPC), Paseo de Manuel de Lardizabal 4, ES-20018 San Sebastían, Spain
  • 3Nano-Bio Spectroscopy Group and ETSF Scientific Development Center, Departamento de Física de Materiales, Universidad del País Vasco UPV/EHU, ES-20018 San Sebastián, Spain
  • 4Maritime Department, University of Zadar, M. Pavlinovića b.b., HR-23000 Zadar, Croatia

  • *vito@phy.br

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Issue

Vol. 86, Iss. 19 — 15 November 2012

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