Non-empirical calculation of X-ray magnetic circular dichroism in lanthanide compounds.


Paul Scherrer Institute, CH-5232, Villigen PSI, Switzerland. [Email] [Email]


Affordable calculations of X-ray magnetic circular dichroism and X-ray linear dichroism spectra of lanthanide ions purely based on structural input are difficult to achieve. Here we report on the successful application of ligand-field density-functional theory to obtain an exquisite reproduction of experimental spectra. As a testbed we use TbPc2 single-molecule magnets on a flat substrate.

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