材料期刊网

The local structure and the g factors (g(x), g(y), and g(z)) of the Cu(2+) site in Y(2)BaCuO(5) are theoretically studied using the perturbation formulas of the g factors for a 3d(9) ion in orthorhombically elongated octahedra. The orthorhombic field parameters in these formulas are determined from the superposition model and the local geometry of the system. From the calculations, the oxygen octahedron is found to undergo the local elongation Delta Z (approximate to 0.05 angstrom) along c-axis and the relative bond length variation Delta X (approximate to 0.1 angstrom) along a- and b-axes, respectively. The calculated g factors based on the above local structure are in good agreement with the experimental data. The relationships between the anisotropies of the g factors and the low symmetrical (orthorhombic) distortions of the Cu(2+) site in Y(2)BaCuO(5) are discussed.