Zn K-edge XANES in nanocrystalline ZnO

Abstract

Zn K-edge XANES in ZnO has been calculated within the full-multiple-scattering (FMS) and finite difference method (FDM) formalism using the ab initio FDMNES code. The influence of non-muffin-tin potential, bulk defects, surface termination and polarization effects on XANES has been analysed. The obtained theoretical results are compared with available experimental data for polycrystalline and nanocrystalline zinc oxide systems.