dc.creator | Scopel, Wanderlã Luis | |
dc.creator | Silva, Antonio Jose Roque da | |
dc.creator | Fazzio, Adalberto | |
dc.date.accessioned | 2012-04-19T00:05:30Z | |
dc.date.accessioned | 2018-07-04T14:41:10Z | |
dc.date.available | 2012-04-19T00:05:30Z | |
dc.date.available | 2018-07-04T14:41:10Z | |
dc.date.created | 2012-04-19T00:05:30Z | |
dc.date.issued | 2008 | |
dc.identifier | PHYSICAL REVIEW B, v.77, n.17, 2008 | |
dc.identifier | 1098-0121 | |
dc.identifier | http://producao.usp.br/handle/BDPI/16267 | |
dc.identifier | 10.1103/PhysRevB.77.172101 | |
dc.identifier | http://dx.doi.org/10.1103/PhysRevB.77.172101 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1613089 | |
dc.description.abstract | 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. | |
dc.language | eng | |
dc.publisher | AMER PHYSICAL SOC | |
dc.relation | Physical Review B | |
dc.rights | Copyright AMER PHYSICAL SOC | |
dc.rights | restrictedAccess | |
dc.title | Amorphous HfO(2) and Hf(1-x)Si(x)O via a melt-and-quench scheme using ab initio molecular dynamics | |
dc.type | Artículos de revistas | |