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research article
Amorphous hafnium silicates: structural, electronic and dielectric properties
Models of amorphous (HfO2)x(SiO2)(1), for varying hafnium, content x are generated by ab initio molecular dynamics. The structural properties are analyzed in terms of pair distribution functions from which typical bond lengths and coordination numbers are extracted. Electronic band gaps are calculated with a hybrid density functional and are found to decrease in a nonlinear way with increasing x, in accord with experimental observations. Static dielectric constants are evaluated through the application of a finite electric field. The calculated values show a linear dependence on x, supporting recent experimental data.
Type
research article
Web of Science ID
WOS:000247378600135
Authors
Publication date
2007
Published in
Volume
84
Issue
9-10
Start page
2416
End page
2419
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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