Article ID Journal Published Year Pages File Type
1563003 Computational Materials Science 2010 6 Pages PDF
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.

Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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