2024-03-28T08:40:39Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1020402016-05-03T09:40:36Zcom_10261_115com_10261_3col_10261_368
TDDFT study of time-dependent and static screening in graphene
Despoja, Vito
Mowbray, Duncan J.
Vlahovic, D.
Marušić, L.
Ministerio de Ciencia e Innovación (España)
Eusko Jaurlaritza
Universidad del País Vasco
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.
2014-09-12T07:55:41Z
2014-09-12T07:55:41Z
2012
2014-09-12T07:55:42Z
artículo
Physical Review B 86: 195429 (2012)
http://hdl.handle.net/10261/102040
10.1103/PhysRevB.86.195429
http://dx.doi.org/10.13039/501100004837
http://dx.doi.org/10.13039/501100003086
eng
Publisher's version
http://dx.doi.org/10.1103/PhysRevB.86.195429
openAccess
American Physical Society