Boyko, Teak ; Zvoriste, Carmen ; Kinski, Isabel ; Riedel, Ralf ; Hering, Stefanie ; Huppertz, Hubert ; Moewes, Alexander (2011)
Anion ordering in spinel-type gallium oxonitride.
In: Physical Review B, 84 (8)
doi: 10.1103/PhysRevB.84.085203
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The specific locations of the anions—nitrogen and oxygen—in the crystallographic sites are not known in the spinel-type gallium oxonitride. We report here on an indirect method for determining the specific location of the light elements N and O in a defect spinel-structured gallium oxonitride, Ga2.79O3.05N0.76. The locations of elements that are adjacent in the periodic table (�Z = ±1) are indistinguishable with conventional x-ray diffraction techniques. However, by examining the local electronic structure we show that the anions are spatially ordered such that R¯3m (no. 166) is the most appropriate defect-free space group. Finally, we determined the electronic band gap of Ga2.79O3.05N0.76 experimentally to be 2.95 ± 0.30, agreeing with our calculated value of 2.79 eV (direct) for Ga3O3N using a local density approximation functional including a semilocal potential modified from that of Becke and Johnson (the MBJLDA functional).
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2011 |
| Autor(en): | Boyko, Teak ; Zvoriste, Carmen ; Kinski, Isabel ; Riedel, Ralf ; Hering, Stefanie ; Huppertz, Hubert ; Moewes, Alexander |
| Art des Eintrags: | Bibliographie |
| Titel: | Anion ordering in spinel-type gallium oxonitride |
| Sprache: | Englisch |
| Publikationsjahr: | 19 August 2011 |
| Verlag: | APS |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review B |
| Jahrgang/Volume einer Zeitschrift: | 84 |
| (Heft-)Nummer: | 8 |
| DOI: | 10.1103/PhysRevB.84.085203 |
| Kurzbeschreibung (Abstract): | The specific locations of the anions—nitrogen and oxygen—in the crystallographic sites are not known in the spinel-type gallium oxonitride. We report here on an indirect method for determining the specific location of the light elements N and O in a defect spinel-structured gallium oxonitride, Ga2.79O3.05N0.76. The locations of elements that are adjacent in the periodic table (�Z = ±1) are indistinguishable with conventional x-ray diffraction techniques. However, by examining the local electronic structure we show that the anions are spatially ordered such that R¯3m (no. 166) is the most appropriate defect-free space group. Finally, we determined the electronic band gap of Ga2.79O3.05N0.76 experimentally to be 2.95 ± 0.30, agreeing with our calculated value of 2.79 eV (direct) for Ga3O3N using a local density approximation functional including a semilocal potential modified from that of Becke and Johnson (the MBJLDA functional). |
| 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: | 04 Apr 2012 08:57 |
| Letzte Änderung: | 05 Mär 2013 10:00 |
| PPN: | |
| Sponsoren: | We gratefully acknowledge the Natural Sciences and Engineering Research Council of Canada (NSERC) and the Canada Research Chair program for their support in this research. Research described in this paper was performed at the Canadian Light Source, which, TheAdvanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DEAC02- 05CH11231., The Deutsche Forschungsgemeinschaft financially supported this work (Contracts No. KI 838/3-1 and No.HU966/5-1)., The Deutsche Forschungsgemeinschaft financially supported this work (Contracts No. KI 838/3-1 and No.HU966/5-1). |
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