NDLI: Theoretical study of the insulating oxides and nitrides: SiO$_{2}$, GeO$_{2}$, Al$_{2}$O$_{3}$, Si$_{3}$N$_{4}$, and Ge$_{3}$N$

Content Provider	Springer Nature Link
Author	Sevik, Cem Bulutay, Ceyhun
Copyright Year	2007
Abstract	An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO$_{2}$, GeO$_{2}$, Al$_{2}$O$_{3}$, Si$_{3}$N$_{4}$, and Ge$_{3}$N$_{4}$. Their important polymorphs are considered which are for SiO$_{2}$: α-quartz, α- and β-cristobalite and stishovite, for GeO$_{2}$: α-quartz, and rutile, for Al$_{2}$O$_{3}$: α-phase, for Si$_{3}$N$_{4}$ and Ge$_{3}$N$_{4}$: 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 GeO$_{2}$. 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 Si$_{3}$N$_{4}$ and Ge$_{3}$N$_{4}$.
Starting Page	6555
Ending Page	6565
Page Count	11
File Format	PDF
ISSN	00222461
Journal	Journal of Materials Science
Volume Number	42
Issue Number	16
e-ISSN	15734803
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2007-05-02
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Mechanics Crystallography Continuum Mechanics and Mechanics of Materials Polymer Sciences Characterization and Evaluation of Materials Materials Science
Content Type	Text
Resource Type	Article
Subject	Ceramics and Composites Mechanics of Materials Mechanical Engineering Polymers and Plastics

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