Electronic Structure and Itinerant Magnetism of Hydrogenated Graphene Nanofilms
| Autor: | O. M. Holodova, I. G. Popova, Victor V. Ilyasov, Igor V. Ershov |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Computer Science Condensed matter physics Graphene General Mathematics General Engineering General Physics and Astronomy 02 engineering and technology General Chemistry Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Condensed Matter::Materials Science law Density functional theory Itinerant magnetism 0210 nano-technology |
| Zdroj: | Herald of the Bauman Moscow State Technical University. Series Natural Sciences. :60-69 |
| ISSN: | 1812-3368 |
| DOI: | 10.18698/1812-3368-2019-3-60-69 |
| Popis: | The peculiarities of spin-polarized electronic structure of multilayer graphene nanofilm (4-GNL:H) within the framework of Kohn --- Sham approximation were studied in the present work. The calculated band structure and spin-resolved electronic energy spectrum of the 4-GNL:H system were correlated with experimental UPS and XANES spectra of thin hydrogenated a-C:H films. As the band structure calculations show there is a dimensional quantization of energy spectrum in the 4-GNL:H system, and the energy gap of 0.11 eV appears in the spectrum. The self-consistent calculations also predict the existence of itinerant magnetism in the system, conditioned by hydrogen chemisorption. |
| Databáze: | OpenAIRE |
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