title: Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations.
abstract: First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties of amorphous Al(2)O(3), in a system consisting of a supercell of 80 atoms, are reported. A detailed analysis of the interatomic correlations allows us to conclude that the short-range order is mainly composed of AlO(4) tetrahedra, but, in contrast with previous results, also an important number of AlO(6) octahedra and AlO(5) units are present. The vibrational density of states presents two frequency bands, related to bond-bending and bond-stretching modes. It also shows other recognizable features present in similar amorphous oxides. We also present the calculation of elastic properties (bulk modulus and shear modulus). The calculated electronic structure of the material, including total and partial electronic density of states, charge distribution, electron localization function and the ionicity for each species, gives evidence of correlation between the ionicity and the coordination for each Al atom.
authors.affiliation: Grupo de Nanomateriales, Departamento de F´ısica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. sdavis@gnm.cl
authors.forename: Sergio
authors.initials: S
authors.lastname: Davis
authors.forename: Gonzalo
authors.initials: G
authors.lastname: Gutiérrez
mesh_terms: D000537:Aluminum Oxide / Q000737:chemistry*; D004548:Elasticity; D004583:Electrons; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D014732:Vibration
chemical_list: D000537:Aluminum Oxide