Artículos de revistas
Amorphous HfO(2) and Hf(1-x)Si(x)O via a melt-and-quench scheme using ab initio molecular dynamics
Fecha
2008Registro en:
PHYSICAL REVIEW B, v.77, n.17, 2008
1098-0121
10.1103/PhysRevB.77.172101
Autor
Scopel, Wanderlã Luis
Silva, Antonio Jose Roque da
Fazzio, Adalberto
Institución
Resumen
We have performed ab initio molecular dynamics simulations to generate an atomic structure model of amorphous hafnium oxide (a-HfO(2)) via a melt-and-quench scheme. This structure is analyzed via bond-angle and partial pair distribution functions. These results give a Hf-O average nearest-neighbor distance of 2.2 angstrom, which should be compared to the bulk value, which ranges from 1.96 to 2.54 angstrom. We have also investigated the neutral O vacancy and a substitutional Si impurity for various sites, as well as the amorphous phase of Hf(1-x)Si(x)O(2) for x=0.25, 0375, and 0.5.