Парамагнитные антисайт Mn-дефекты в нанокерамике алюмомагниевой шпинели

The influence of structural and dimensional factors on the formation of intrinsic and impurity paramagnetic centers in nanoceramics of aluminum-magnesium spinel is studied. The studied samples (with a grain size of 30 nm) were obtained by thermobaric synthesis. Microcrystalline ceramics and a MgAl2O4 single crystal were used as standards. The single crystal and microceramics contain characteristic Mn2+ paramagnetic centers (hyperfine structure constant (HFS) A = 82 G). In the studied nanoceramic samples in the initial state, both impurity Mn2+ and intrinsic F+ centers are detected. In contrast to nanoceramics, in reference samples centers of the F+ type appear only after irradiation with 130 keV by accelerated electrons. The parameters of the Mn2+ centers in nanoceramics differ significantly from those in microceramics and single crystals. For the Mn2+ center in nanoceramics, the EPR signal is characterized by two anomalous HFS constants (A1 = 91.21 G, A2 = 87.83 G) caused by two varieties of octahedrally coordinated manganese ions (anti-site defects [Mn2+]Al3+). The specific features of the spectral parameters of manganese centers correlate with a decrease in the lattice parameter of MgAl2O4 in the nanostructured state. The observed effects are interpreted based on the proposed charge compensation scheme of [Mn2+]Al3+ with an aluminum anti-site defect and an F+ center.

Studies of energy levels, hyperfine structure, and transition probabilities for neutral silicon

The multi-configuration Dirac–Hartree–Fock method and active space approach are used to investigate the energy levels, hyperfine structure constants, and transition probabilities of a neutral silicon atom. The contributions of Breit interactions and quantum electrodynamics correction are considered. Compared with other theoretical and experimental values of energy levels, our values are in good agreement; the discrepancies of the majority of energy levels calculated are within 1% of experimental values, and the energy levels calculated are very close to other theoretical values. The number of energy levels we considered is larger than that of any other theoretical calculations. The values of the hyperfine structure constant A of the radioactive 29Si atom that we calculated are in good agreement with experimental values. From these results we can predict the hyperfine structure constant A of other states of 29Si where no other theoretical results are available. The transition probabilities of neutral silicon have also been calculated and discussed.

Studies on the g Factor and Hyperfine Structure Constant for Ir4+ in CdO

The isotropic g factor and hyperfine structure constant for Ir4+in CdO are theoretically studied from the perturbation formulas of these parameters for an octahedral 5d5cluster based on the cluster approach. The calculated results show good agreement with the experimental data. The ligand orbital contributions should be taken into account due to significant covalency of the system with high impurity valence state even in the oxide.

Studies of the g Factors and the Hyperfine Structure Constants for the Octahedral Interstitial Mn2+ and Cr+ Impurities in Silicon

The g factors and the hyperfine structure constants for the octahedral interstitial Mn2+ and Cr+ impurities in silicon are theoretically studied using the perturbation formulas of these parameters for an octahedral 3d5 cluster. In the calculations, both the crystal-field and charge transfer contributions are taken into account in a uniform way, and the related molecular orbital coefficients are quantitatively determined from the cluster approach. The theoretical g factors and the hyperfine structure constants are in good agreement with the experimental data. The charge transfer contribution to the g-shift (≈g-gs, where gs ≈ 2:0023 is the spin only value) is opposite (positive) in sign and about 51% - 116% in magnitude as compared with the crystal-field one for Mn2+ and Cr+, respectively. Nevertheless, the charge transfer contribution to the hyperfine structure constant has the same sign and about 12% - 19% that of the crystal-field one. Importance of the charge transfer contribution shows the order Cr+ < Mn2+ due to increase of the impurity valence state in the same host, especially for the g factor.