Theory of x-ray absorption and linear dichroism at the Ca L23-edge of CaCO3

16th International Conference on X-ray Absorption Fine Structure

Krüger, Peter^1 ; Natoli, Calogero R.^2

Graduate School of Advanced Integration Science, Chiba University, Chiba

263-8522, Japan^1

INFN Laboratori Nazionali di Frascati, Via E Fermi 40, c.p. 13, Frascati

I-00044, Italy^2

关键词: Core hole;    Crystal phasis;    Edge spectra;    Hole wave functions;    Independent-particle approximations;    Linear dichroism;    Multichannel;    Multiple-scattering theory;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/712/1/012007/pdf
DOI  :  10.1088/1742-6596/712/1/012007

来源: IOP

【 摘 要 】

X-ray absorption calculations of Ca L23-edge spectra of calcium carbonate in its two main crystal phases, calcite and aragonite, are reported. The multichannel multiple scattering theory with a correlated particle-hole wave function and a partially screened core-hole potential is used. Very good agreement with experiment for both CaCO3phases is obtained, while the independent particle approximation completely fails. For aragonite, appreciable linear dichroism is predicted in agreement with recent observations.