Electronic structure and x-ray-absorption near-edge structure of amorphous Zr-oxide and Hf-oxide thin films: A first-principles study

Abstract

First-principles calculations were performed on the electronic structure and x-ray-absorption near-edge structure (XANES) of amorphous Zr-oxide and Hf-oxide thin films. Using the discrete variational X-α method, the authors simulated the films with (Zr4O17)−18 and (Hf4O18)−20 clusters. The O–Zr and O–Hf bonds were found to have different characteristics along the bond orientation. By comparing the experimental and calculated XANES, we analyze the absorption mechanism of amorphous Zr-oxide and Hf-oxide thin films for energies up to 10eV above the OK edge.