Dynamical effects in x-ray absorption spectra of graphene and monolayered h-BN on Ni(111)

0357362 - FZÚ 2011 RIV US eng J - Journal Article
Rusz, Ján - Preobrajenski, A.B. - Ling, M.L. - Vinogradov, N.A. - Martensson, N. - Wessely, O. - Sanyal, B. - Eriksson, O.
Dynamical effects in x-ray absorption spectra of graphene and monolayered h-BN on Ni(111).
Physical Review. B. Roč. 81, č. 7 (2010), 073402/1-073402/4. ISSN 1098-0121
Institutional research plan: CEZ:AV0Z10100520
Keywords : fine-structure * boron-nitride * hegxagonal BN * K-edge * graphite * excitations * excitons
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.772, year: 2010

We present first-principles calculations of x-ray absorption spectra of graphene and hexagonal BN monolayer on the Ni(111) substrate. Including dynamical core-hole screening effects according to the theory of Mahan-Nozieres-de Dominics (MND) results in an overall good agreement with previously published experimental data and our new observations. This approach provides a unified first-principles description of the electronic structure and core excitations in the sp(2)-bonded materials on metal surfaces and a better insight into the dynamics of screening effects. We demonstrate in particular that the observed spectral features of graphene and hexagonal BN can be well reproduced with the MND theory, and that they are determined by a delicate balance between initial and final-state effects.
Permanent Link: http://hdl.handle.net/11104/0195653