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X-ray absorption spectra: Graphene, h-BN, and their alloy
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 15, 155108- p.Article in journal (Refereed) Published
Abstract [en]

Using first-principles density functional theory calculations, in conjunction with the Mahan-Nozieres-de Dominicis theory, we calculate the x-ray absorption spectra of the alloys of graphene and monolayer hexagonal boron nitride on a Ni (111) substrate. The chemical neighborhood of the constituent atoms (B, C, and N) inside the alloy differs from that of the parent phases. In a systematic way, we capture the change in the K-edge spectral shape, depending on the chemical neighborhood of B, C, and N. Our work also reiterates the importance of the dynamical core-hole screening for a proper description of the x-ray absorption process in sp(2)-bonded layered materials.

Place, publisher, year, edition, pages
2013. Vol. 87, no 15, 155108- p.
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Natural Sciences
Identifiers
URN: urn:nbn:se:uu:diva-199708DOI: 10.1103/PhysRevB.87.155108ISI: 000317099300002OAI: oai:DiVA.org:uu-199708DiVA: diva2:621135
Available from: 2013-05-13 Created: 2013-05-13 Last updated: 2017-12-06Bibliographically approved

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Bhowmick, SomnathRusz, JanEriksson, Olle

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