Title :
Band-structure calculations of SiO2 by means of Hartree-Fock and density-functional techniques
Author :
Gnani, Elena ; Reggiani, Susanna ; Colle, Renato ; Rudan, Massimo
Author_Institution :
Dipt. di Elettronica, Inf. e Sistemistica, Bologna Univ., Italy
fDate :
10/1/2000 12:00:00 AM
Abstract :
Ab initio 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 α- and β-quartz, the α- and β-cristobalite, and the β-tridymite
Keywords :
HF calculations; ab initio calculations; conduction bands; density functional theory; electronic density of states; insulating thin films; silicon compounds; valence bands; α-cristobalite; α-quartz; β-cristobalite; β-quartz; β-tridymite; Hartree-Fock techniques; SiO2; ab initio calculations; band-structure calculations; conduction bands; density of states; density-functional techniques; energy-level diagrams; tetrahedron fundamental unit; valence bands; Crystallization; Hafnium; Insulation; Materials reliability; Microscopy; Reliability theory; Semiconductor materials; Silicon compounds; Silicon on insulator technology; Solid state circuits;
Journal_Title :
Electron Devices, IEEE Transactions on
