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

Författare:
  • J. Rusz
  • Alexei Preobrajenski
  • May Ling Ng
  • Nikolay Vinogradov
  • Nils Mårtensson
  • O. Wessely
  • B. Sanyal
  • O. Eriksson
Publiceringsår: 2010
Språk: Engelska
Sidor:
Publikation/Tidskrift/Serie: Physical Review B
Volym: 81
Nummer: 7
Dokumenttyp: Artikel
Förlag: American Physical Society

Sammanfattning

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.

Disputation

Nyckelord

  • Physics and Astronomy

Övriga

Published
Yes
  • ISSN: 1098-0121

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