Ab initia calculations of the full-band structure of SiO2 are worked out. Both the conduction and valence bands are investigated by means of two different techniques: Hartree-Fock (HF) and density-functional theory (DFT). A number of energy-level diagrams are calculated in order to compare the corresponding density of states in a range of about 10 eV. Different crystal structures of SiO2 are studied, that are known to be built-up by the same fundamental unit, namely, the SiO4 tetrahedron. All the analyzed systems are polymorphs of silica; specifically, the a- and /3-quartz, the a- and /3-cristobalite, and the /3-tridymite. © 2000 IEEE.
Band-structure calculations of SiC>2 by means of hartree-fock and density-functional techniques / Gnani E.; Reggiani S.; Colle R.; Rudan M.. - In: IEEE TRANSACTIONS ON ELECTRON DEVICES. - ISSN 0018-9383. - STAMPA. - 47:10(2000), pp. 1795-1803. [10.1109/16.870550]
Band-structure calculations of SiC>2 by means of hartree-fock and density-functional techniques
Gnani E.;Reggiani S.;Colle R.;Rudan M.
2000
Abstract
Ab initia calculations of the full-band structure of SiO2 are worked out. Both the conduction and valence bands are investigated by means of two different techniques: Hartree-Fock (HF) and density-functional theory (DFT). A number of energy-level diagrams are calculated in order to compare the corresponding density of states in a range of about 10 eV. Different crystal structures of SiO2 are studied, that are known to be built-up by the same fundamental unit, namely, the SiO4 tetrahedron. All the analyzed systems are polymorphs of silica; specifically, the a- and /3-quartz, the a- and /3-cristobalite, and the /3-tridymite. © 2000 IEEE.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
