材料期刊网

In this paper, we present two diagonalization of energy matrix methods (DEM-I and DEM-II) to calculate the spin-Hamiltonian (SH) parameters of the low-spin d(5) configuration (with the around state (2)T(2) and spin S = 1/2) in rhombic symmetry The x- and y-axes in which SH parameters are expressed are taken along the bisectors of the angles between metal-ligand bonds in crystals e.g., rutile-type crystals. In DEM-I, the Hamiltonian related to energy matrix with in the (2)T(2) term does not contain the Zeeman interaction and hyperfine interaction, whereas in DEM-II, it does. Based on the two methods, the SH parameters (g factors gi, hyperfine structure constants (99)A(i) and (101)A(i), where i = x, y, z) of Ru(3+) (4d(5)) ions in TiO(2) are calculated. The results from both methods coincide and are also in reasonable agreement with the experimental values. So, both methods are reliable for prediction of SH parameters for the low-spin d(5) ions in crystals. The signs of hyperfine structure constants A(i) are also suggested from the calculations. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim