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

Rusz, J.; Preobrajenski, Alexei LU ; Ng, May Ling LU ; Vinogradov, Nikolay LU ; Mårtensson, Nils LU ; Wessely, O.; Sanyal, B. and Eriksson, O. (2010) In Physical Review B (Condensed Matter and Materials Physics) 81(7).
Abstract
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
81
issue
7
publisher
American Physical Society
external identifiers
  • wos:000274998200019
  • scopus:77954856761
ISSN
1098-0121
DOI
10.1103/PhysRevB.81.073402
language
English
LU publication?
yes
id
575f5234-7d02-4fe8-a785-a4b68be105a6 (old id 1589376)
date added to LUP
2010-04-20 12:36:19
date last changed
2018-05-29 09:37:46
@article{575f5234-7d02-4fe8-a785-a4b68be105a6,
  abstract     = {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.},
  articleno    = {073402},
  author       = {Rusz, J. and Preobrajenski, Alexei and Ng, May Ling and Vinogradov, Nikolay and Mårtensson, Nils and Wessely, O. and Sanyal, B. and Eriksson, O.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {7},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Dynamical effects in x-ray absorption spectra of graphene and monolayered h-BN on Ni(111)},
  url          = {http://dx.doi.org/10.1103/PhysRevB.81.073402},
  volume       = {81},
  year         = {2010},
}