Spin polarization study of graphene on the Ni(111) surface by density functional theory calculations with a semiempirical long-range dispersion correction

TY - JOUR

T1 - Spin polarization study of graphene on the Ni(111) surface by density functional theory calculations with a semiempirical long-range dispersion correction

AU - Sun, X.

AU - Entani, S.

AU - Yamauchi, Y.

AU - Pratt, A.

AU - Kurahashi, M.

PY - 2013/10/14

Y1 - 2013/10/14

N2 - The geometric and spin-resolved electronic structure of a graphene-adsorbed Ni(111) surface has been investigated by density functional theory (DFT) calculations without and with a semiempirical long-range dispersion correction (DFT-D). DFT calculations with generalized gradient approximation (GGA) functional cannot predict well about the adsorption properties of graphene to the Ni(111) surface. While DFT-D calculations with the same GGA functional give reasonable values of the adsorption energy and layer distance from graphene to the substrate. The geometry of top-fcc is the most energetically favorable in all geometries. Strong hybridization of graphene with the ferromagnetic Ni substrate induces significant shift partially in graphene π states towards the Fermi level yielding spin polarization. The spin polarization is positive at the shallow levels of modified π states and slightly negative at the deeper levels of fundamental π states, which is indicated by the calculated spin density distributions and plane-averaged density of states at the vacuum side. The opposite spin polarization is consistent with our experimental result of spin asymmetry obtained by spin-polarized metastable-atom de-excitation spectroscopy measurements.

AB - The geometric and spin-resolved electronic structure of a graphene-adsorbed Ni(111) surface has been investigated by density functional theory (DFT) calculations without and with a semiempirical long-range dispersion correction (DFT-D). DFT calculations with generalized gradient approximation (GGA) functional cannot predict well about the adsorption properties of graphene to the Ni(111) surface. While DFT-D calculations with the same GGA functional give reasonable values of the adsorption energy and layer distance from graphene to the substrate. The geometry of top-fcc is the most energetically favorable in all geometries. Strong hybridization of graphene with the ferromagnetic Ni substrate induces significant shift partially in graphene π states towards the Fermi level yielding spin polarization. The spin polarization is positive at the shallow levels of modified π states and slightly negative at the deeper levels of fundamental π states, which is indicated by the calculated spin density distributions and plane-averaged density of states at the vacuum side. The opposite spin polarization is consistent with our experimental result of spin asymmetry obtained by spin-polarized metastable-atom de-excitation spectroscopy measurements.

UR - http://www.scopus.com/inward/record.url?scp=84885968843&partnerID=8YFLogxK

U2 - 10.1063/1.4824186

DO - 10.1063/1.4824186

M3 - Article

AN - SCOPUS:84885968843

SN - 0021-8979

VL - 114

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 14

M1 - 143713

ER -