Journal of Materials Science

, Volume 42, Issue 16, pp 6555–6565 | Cite as

Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

  • Cem Sevik
  • Ceyhun Bulutay


An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO2, GeO2, Al2O3, Si3N4, and Ge3N4. Their important polymorphs are considered which are for SiO2: α-quartz, α- and β-cristobalite and stishovite, for GeO2: α-quartz, and rutile, for Al2O3: α-phase, for Si3N4 and Ge3N4: α- and β-phases. This work constitutes a comprehensive account of both electronic structure and the elastic properties of these important insulating oxides and nitrides obtained with high accuracy based on density functional theory within the local density approximation. Two different norm-conserving ab initio pseudopotentials have been tested which agree in all respects with the only exception arising for the elastic properties of rutile GeO2. The agreement with experimental values, when available, are seen to be highly satisfactory. The uniformity and the well convergence of this approach enables an unbiased assessment of important physical parameters within each material and among different insulating oxide and nitrides. The computed static electric susceptibilities are observed to display a strong correlation with their mass densities. There is a marked discrepancy between the considered oxides and nitrides with the latter having sudden increase of density of states away from the respective band edges. This is expected to give rise to excessive carrier scattering which can practically preclude bulk impact ionization process in Si3N4 and Ge3N4.


Elastic Constant GeO2 Valence Band Maximum Conduction Band Minimum Plane Wave Energy Cutoff 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This work has been supported by the European FP6 Project SEMINANO with the contract number NMP4 CT2004 505285. We would like to thank R. Eryiğit, T. Gürel, O. Gülseren, D. Çakır and T. Yıldırım for their useful advices and to Dr. Can Uğur Ayfer for the access to Bilkent University Computer Center facilities.


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Copyright information

© Springer Science+Business Media, LLC 2007

Authors and Affiliations

  1. 1.Department of Physics and National Nanotechnology Research CenterBilkent UniversityAnkaraTurkey

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