Polarized x-ray absorption spectra of CuGeO3 at the Cu and Ge K edges

TL;DR

This study measures and calculates polarized x-ray absorption spectra at Cu and Ge K-edges in CuGeO3, revealing specific features that challenge one-electron theoretical models and highlighting local structural influences on spectral agreement.

Contribution

It provides a detailed polarization-resolved analysis of XANES spectra in CuGeO3, identifying limitations of one-electron calculations and emphasizing local environment effects.

Findings

Out-of-CuO4-plane p_{z'} component challenges one-electron models.

Better agreement for Ge K-edge spectra in denser local regions.

Polarization components reveal local structural influences.

Abstract

Polarized x-ray absorption near edge structure (XANES) spectra at both the Cu and the Ge K-edges of CuGeO3 are measured and calculated relying on the real-space multiple-scattering formalism within a one-electron approach. The polarization components are resolved not only in the unit cell coordinate system but also in a local frame attached to the nearest neighborhood of the photoabsorbing Cu atom. In that way, features which resist a particular theoretical description can be identified. We have found that it is the out-of-CuO4-plane p_{z'} component which defies the one-electron calculation based on the muffin-tin potential. For the Ge K-edge XANES, the agreement between the theory and the experiment appears to be better for those polarization components which probe more compact local surroundings than for those which probe regions with lower atomic density. Paper published in Phys. Rev. B 66, 155119 (2002) and available on-line at http://link.aps.org/abstract/PRB/v66/e155119.