Lowther, J. E. ; Schwarz, M. ; Kroke, E. ; Riedel, R. (2003)
Electronic structure calculation of cohesive properties of some Si6−zAlzOzN8−z spinels.
In: Journal of Solid State Chemistry, 176 (2)
doi: 10.1016/S0022-4596(03)00327-X
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The structures of a spinel form of Si6−zAlzOzN8−z are investigated using techniques of ab initio density functional plane wave electronic structure theory with soft pseudopotentials. Four spinel configurations are considered corresponding to z=0, 1, 2, and 4. In the case of z=2 (Si2AlON3 spinels), that has now been synthesized, a normal or inversed configuration is considered. Very small energy differences are found suggesting that a mixed random atomic structure is very likely for the Si2AlON3 spinels. Results across the other range of spinels show that incompressible structures are associated with larger concentrations of N. These structures also have the larger cohesive energies. All spinels have direct energy band gaps varying between 3 and View the MathML source in the spinel 56-atom unit cell depending upon oxygen concentration.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2003 |
| Autor(en): | Lowther, J. E. ; Schwarz, M. ; Kroke, E. ; Riedel, R. |
| Art des Eintrags: | Bibliographie |
| Titel: | Electronic structure calculation of cohesive properties of some Si6−zAlzOzN8−z spinels |
| Sprache: | Englisch |
| Publikationsjahr: | Dezember 2003 |
| Verlag: | Elsevier |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Solid State Chemistry |
| Jahrgang/Volume einer Zeitschrift: | 176 |
| (Heft-)Nummer: | 2 |
| DOI: | 10.1016/S0022-4596(03)00327-X |
| Kurzbeschreibung (Abstract): | The structures of a spinel form of Si6−zAlzOzN8−z are investigated using techniques of ab initio density functional plane wave electronic structure theory with soft pseudopotentials. Four spinel configurations are considered corresponding to z=0, 1, 2, and 4. In the case of z=2 (Si2AlON3 spinels), that has now been synthesized, a normal or inversed configuration is considered. Very small energy differences are found suggesting that a mixed random atomic structure is very likely for the Si2AlON3 spinels. Results across the other range of spinels show that incompressible structures are associated with larger concentrations of N. These structures also have the larger cohesive energies. All spinels have direct energy band gaps varying between 3 and View the MathML source in the spinel 56-atom unit cell depending upon oxygen concentration. |
| Freie Schlagworte: | Spinels, Oxides, Oxynitrides, Sialons, Electronic structure |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Disperse Feststoffe 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 25 Apr 2012 09:26 |
| Letzte Änderung: | 05 Mär 2013 10:00 |
| PPN: | |
| Sponsoren: | This work has, in part, been funded through a German-NRF(South Africa) cooperative project (BMBF-NRF Project WTZ39.6.L1A.6.F). We are further grateful for support by the Deutsche Forschungsgemeinschaft (Bonn, Germany), and DeBeers Industrial Diamond Division (Johannesburg, South Africa). |
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