Journal of Superconductivity and Novel Magnetism
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.
关键词:
Crystal fields and spin Hamiltonians;Electron paramagnetic resonance;Cu(2+);Y(2)BaCuO(5);crystal
Journal of Nuclear Materials
Due to its inert reactivity with almost elements, He-3 produced from tritium decay has extremely detrimental effects on the tritide. To refrain from this He-3-induced damage, an efficient way is to increase the stability of He-3 in metal tritide by alloying. Using a first-principles discrete variational method in two cluster models, one for a low He-3 concentration and the other for a high He-3 concentration, the authors study the alloying effect of 3d and 4d transition metals on the stability of He-3 in TiT2 system. It is found that the preferring and metastable sites of He-3 are affected by He-3 concentration : He-3 prefers to stay at original tetrahedral interstitial site when He-3 concentration is low but moves to octahedral site when He-3 concentration is high enough. A criterion of alloying effect is proposed, according to which Nb, Y, Zr, Pd, Ru, Tc, Rh, Cr, Mo and Ag are suggested to be the beneficial alloying elements for increasing the stability of He-3 in the alloyed TiT2 with a low He-3 concentration and Y, Nb, Mo, Zr, Cr, Tc, Ru, Rh and Cu for that with a high He-3 concentration. Our results of alloying effect are supported by the positron annihilation spectroscopy (PAS) measurements for He-implanted Ti, TiMoYAl and TiZrYAl films. (c) 2006 Elsevier B.V. All rights reserved.
关键词:
electronic population analysis;molecular wave functions;hydrogen;storage alloys;intermetallic hydride;bubble formation;iron clusters;helium;tritides;lcao;overlap
Physica B-Condensed Matter
The high-order perturbation formulas for the zero-field splitting parameters D and E, and g factor g(x), g(y), g(z) for 3d(3) ions in rhombic symmetry are derived by using a two spin-orbit coupling parameter model, in which both the contributions from the spin-orbit coupling of central d(3) ion and that of the ligands are considered. From these formulas, spin Hamiltonian parameters for the rhombic defect centers Cr3+-Li+ and Cr3+-Na+ in Cs2CdC4, crystals are calculated by considering the suitable defect-induced lattice distortions. The results agree well with the observed values. The contributions to spin Hamiltonian parameters from the spin-orbit coupling of ligands are discussed. (C) 1999 Elsevier Science B.V. All rights reserved.
关键词:
crystal- and ligand-field theory;electron paramagnetic resonance;spin-orbit coupling;Cr3+;Cs2CdCl4;superposition model;ions
