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Anion ordering in spinel-type gallium oxonitride.
- Source :
-
Physical Review B: Condensed Matter & Materials Physics . Aug2011, Vol. 84 Issue 8, p85203:1-85203:6. 6p. - Publication Year :
- 2011
-
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 (ΔZ=±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 R3m (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). [ABSTRACT FROM AUTHOR]
- Subjects :
- *ANIONS
*GALLIUM
*NITROGEN
*LIGHT elements
*OXYGEN
*OPTICAL diffraction
Subjects
Details
- Language :
- English
- ISSN :
- 10980121
- Volume :
- 84
- Issue :
- 8
- Database :
- Academic Search Index
- Journal :
- Physical Review B: Condensed Matter & Materials Physics
- Publication Type :
- Academic Journal
- Accession number :
- 66836072
- Full Text :
- https://doi.org/10.1103/PhysRevB.84.085203