Artículo de revista
Core-level shift analysis of amorphous CdTeO (x) materials
Fecha
2010-03-15Registro en:
JOURNAL OF MATERIALS SCIENCE, Volume: 45, Issue: 18, Pages: 5071-5076, 2010
0022-2461
Autor
Lizárraga, R.
Holmström, E.
Amézaga, Alexis
Bock, N.
Peery, T.
Menéndez Proupin, Eduardo
Giannozzi, P.
Institución
Resumen
We show the importance of considering the
detailed local distributions of oxygen atoms around tellurium
in CdTeOx glasses when interpreting X-ray photoemission
experiments. We perform first principles
calculations of core-level shifts that are used to compute
X-ray photo-electron spectra. The core-level shifts are
investigated by means of atomic density of states and a
structural Voronoi analysis. We find that the dominating
effect on the atomic core-level shift of tellurium is charge
redistribution due to the oxygen atoms. There is however
also a prominent effect from the geometrical arrangement
of the oxygen neighbors.