calculation of transport parameters of sio2 polymorphs交通参数的计算二氧化硅多晶型物.pdfVIP

VLSI DESIGN (C) 2001 OPA (Overseas Publishers Association) N.V. 2001, Vol. 13, Nos. 4, pp. 311 315 Published by license under Reprints available directly from the publisher the Gordon and Breach Science Publishers imprint, Photocopying permitted by license only member of the Taylor Francis Group. Calculation of Transport Parameters of SiOz Polymorphs ELENA GNANIa, SUSANNA REGGIANIa, RENATO COLLEb and MASSIMO RUDANa’* aDipartimento di Elettronica, Informatica e Sistemistica, bDipartirnento di Chimica Applieata e Scienza dei Materiali, Universith di Bologna, Viale Risorgimento 2, 40136 Bologna, Italy Silica polymorphs have been analyzed, that are similar to the amorphous phase of SiO2; specifically, the c- and/3-quartz, and the c- and/3-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. Keywords: Silicon dioxide; Full-band