The pre-edge peaks of Ti K -edge XANES have been widely used in determining Ti coordination in amorphous materials and in crystals despite the fact that coordination is not the only factor that the pre-edge peaks depend on. This work thoroughly examines the dependence of the shape of Ti K pre-edge peaks on various geometrical parameters (coordination, symmetry, Ti-O bond length and bond angle) using distorted rutile Ti O2 as models. We conclude that the greatest impact on the pre-edge peaks arises from a reduction in Ti-O bond length, although other parameters such as symmetry and coordination all have some effect.
|Physical Review B - Condensed Matter and Materials Physics
|Published - Dec 26 2007
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics