Silica polymorphs have been analyzed, that are similar to the amorphous phase Of SiO2; specifically, the alpha- and beta-quartz, and the a- and beta-cristobalite have been addressed. Two different ab initio methods have been used to calculate the full-band structure and the electronic properties of the polymorphs. In particular, the Hartree-Fock (HF) and Density-Functional Theory (DFT) approaches have been selected. A comparison of the energy-band branches and DOS shapes is reported, showing the similarities of the electrical properties that characterize the polymorphs under study. Finally, some relevant properties are compared for the analyzed set of polymorphs.
Calculation of transport parameters of SiO2 polymorphs
Gnani E.;Reggiani S.;Colle R.;Rudan M.
2001
Abstract
Silica polymorphs have been analyzed, that are similar to the amorphous phase Of SiO2; specifically, the alpha- and beta-quartz, and the a- and beta-cristobalite have been addressed. Two different ab initio methods have been used to calculate the full-band structure and the electronic properties of the polymorphs. In particular, the Hartree-Fock (HF) and Density-Functional Theory (DFT) approaches have been selected. A comparison of the energy-band branches and DOS shapes is reported, showing the similarities of the electrical properties that characterize the polymorphs under study. Finally, some relevant properties are compared for the analyzed set of polymorphs.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
