Investigations of the EPR parameters for the tetrahedral [FeX_4]^- clusters in AgX (X=Cl, Br)

Details Investigations of the EPR parameters for the tetrahedral [FeX_4]^- clusters in AgX (X=Cl, Br) Investigations of the EPR parameters for the tetrahedral [FeX_4]^- clusters in AgX (X=Cl, Br)

2012-04-26

arxiv.org/abs/1204.5996v1

Condens. Matter Phys., 2012, vol. 15, No. 1, 13703: 1-8

Physics

Condensed Matter

Materials Science

8 pages

Scientific paper

10.5488/CMP.15.13703

The EPR parameters g factors and the superhyperfine parameters for the tetrahedral [FeX_4]^- clusters in AgX (X=Cl, Br) are theoretically investigated from the perturbation formulas of these parameters for a 3d^5 ion under tetrahedra by considering both the crystal-field and charge transfer contributions. The related model parameters are quantitatively determined from the cluster approach in a uniform way. The g-shift \Delta g (=g-g_s, where g_s\approx 2.0023 is the spin only value) from the charge transfer contribution is opposite (positive) in sign and much larger in magnitude as compared with that from the crystal-field one. The importance of the charge transfer contribution increases rapidly with increasing the covalency and the spin-orbit coupling coefficient of the ligand and thus exhibits the order of AgCl

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