Amorphous hafnium silicates: structural, electronic and dielectric properties

摘要

Models of amorphous (HfO_2)_x(SiO_2)_(1-x) 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.