Data di Pubblicazione:
2017
Abstract:
UltraThin Oxides (UTOx) grown on metallic surfaces represent a class of materials of great interest in both basic research and technological applications. This essay summarizes the main methodological tools that can be used to investigate at the theoretical level the electronic structure of metal supported UTOx and the fundamental concepts needed to capture the basic phenomenology of these systems. A quick discussion of prototypical members of this class of materials concludes the essay.
Tipologia CRIS:
02.01 Contributo in volume (Capitolo o Saggio)
Keywords:
Band gap; Density functional theory (DFT); Density of states; Hubbard Hamiltonian; Metallization; Polarity; Reducible oxide; Rumpling; Stoichiometry Structure; Surface dipole; Work function
Elenco autori:
Fortunelli, Alessandro; Barcaro, Giovanni
Link alla scheda completa:
Titolo del libro:
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2017