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Anion ordering in spinel-type gallium oxonitride

Boyko, Teak and Zvoriste, Carmen and Kinski, Isabel and Riedel, Ralf and Hering, Stefanie and Huppertz, Hubert and Moewes, Alexander (2011):
Anion ordering in spinel-type gallium oxonitride.
In: Physical Review B, 84 (8), APS, pp. 085203-1, ISSN 1098-0121,
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.84.085203],
[Article]

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).

Item Type: Article
Erschienen: 2011
Creators: Boyko, Teak and Zvoriste, Carmen and Kinski, Isabel and Riedel, Ralf and Hering, Stefanie and Huppertz, Hubert and Moewes, Alexander
Title: Anion ordering in spinel-type gallium oxonitride
Language: English
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).

Journal or Publication Title: Physical Review B
Volume: 84
Number: 8
Publisher: APS
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Dispersive Solids
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 04 Apr 2012 08:57
Official URL: http://dx.doi.org/10.1103/PhysRevB.84.085203
Identification Number: doi:10.1103/PhysRevB.84.085203
Funders: 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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