Graphene to graphite: electronic changes within DFT calculations



Título del documento: Graphene to graphite: electronic changes within DFT calculations
Revista: Brazilian journal of physics
Base de datos: PERIÓDICA
Número de sistema: 000329436
ISSN: 0103-9733
Autores: 1
1
Instituciones: 1University of Exeter, School of Physics, Exeter, Devonshire. Reino Unido
Año:
Periodo: Dic
Volumen: 39
Número: 4
Paginación: 694-698
País: Brasil
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Analítico, descriptivo
Resumen en inglés Calculations based on the first-principles pseudopotential plane-wave method and density-functional theory are performed to investigate the electronic properties of graphene, bilayer graphene, multilayer graphene, and graphite. From an analysis of the electronic band structure close to the Fermi level, we have quantified the gradual change in the Fermi surface topology from the point-like structure for graphene to a warped triangular shape for graphite. We have also discussed the gradual change in the electron and hole effective masses and velocities as the system evolves from graphene to graphite
Disciplinas: Física y astronomía,
Química
Palabras clave: Física de materia condensada,
Fisicoquímica y química teórica,
Estado sólido,
Grafeno,
Grafeno bicapa,
Grafeno multicapa,
Grafito,
Teoría del funcional de la densidad (DFT),
Aproximación de densidad local,
Teoría pseudopotencial,
Superficie de Fermi,
Estructura electrónica
Keyword: Physics and astronomy,
Chemistry,
Condensed matter physics,
Physical and theoretical chemistry,
Solid state,
Graphene,
Bilayer graphene,
Multilayer graphene,
Graphite,
Density functional theory (DFT),
Local density approximation,
Pseudopotential theory,
Fermi surface,
Electronic structure
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