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X-ray absorption spectroscopy of indium nitride, indium oxide, and their alloys

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Abstract

To investigate the local structure of InN, In2O3 and their alloys, synchrotron (In L3-edge) X-ray absorption near edge structures (XANES) of indium oxynitride samples with varied O contents are used in conjunction with first-principles calculations. A good agreement between the measured and simulated spectra is obtained. It is found that the spectra are sensitive to the coordination number of the In atoms, i.e., fourfold for InN-like structures and sixfold for In2O3-like structures. Moreover, the spectra are quite insensitive to the species (N or O) around In. The calculated band structures and density of states are also presented and discussed. © 2010 Elsevier B.V. All rights reserved.

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First-principles calculations, Indium oxynitride, XANES

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Computational Materials Science, 49(1 SUPPL.), S37-S42, 2010

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