Magnetic ligands in the $Pt_2(dta)_4I$ compound

Details Magnetic ligands in the $Pt_2(dta)_4I$ compound Magnetic ligands in the $Pt_2(dta)_4I$ compound

2003-12-15

arxiv.org/abs/cond-mat/0312374v1

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 1 figure

Scientific paper

We report a reinterpretation of the electronic structure of the $(Pt)_2I(dta)_4$ compound, based on {\em ab initio} embedded fragment calculations. Our major results are the following. First, the usually assumed electronic intra-dimer charge ordering is unrealistic. Second, the $(dta)$ ligands take part actively in the magnetic properties of the system. The proposed electronic structure is favorably confronted to experimental data. In particular, the unexplained $3:1$ $Pt^{2+}/Pt^{3+}$ abundances ratio of the XPS spectra is rationalized.

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