Final ion charge spectra produced by the cascade de-excitations of 1s- to 5p 3/2-vacancies of the gold atom are calculated by direct construction and analysis of the cascade decay trees. The energies of multivacancy configurations arising in the course of the cascade development, and the partial widths of radiation and radiationless cascade transitions are calculated using the Pauli–Fock approximation. The energies of the cascade transitions are calculated as the differences of total Pauli–Fock energies of initial and final ionic configurations which allowed excluding energy-forbidden radiationless transitions in numerous multivacancy configurations. Partial widths of transitions are expressed in the form that allowed accounting for the effect of electron subshell populations on the transition widths. The partial widths of the transitions between the states of the overlapping initial and final state multiplets are corrected so as to exclude energy-forbidden transitions between the multiplet states. It is demonstrated that accurate accounting for possible forbiddance of transitions between cascade configurations and the exclusion of energy-forbidden term-to-term transitions between the multiplets’ states are crucial in deep-initial-vacancy cascade simulations.

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The combination of x-ray spectroscopy methods complemented with theoretical analysis unravels the coexistence of paramagnetic and antiferromagnetic phases in the Zn 0.9 Mn 0.1 O shell deposited onto array of wurtzite ZnO nanowires. The shell is crystalline with orientation toward the ZnO growth axis, as demonstrated by X-ray linear dichroism. EXAFS analysis confirmed that more than 90% of Mn atoms substituted Zn in the shell while fraction of secondary phases was below 10%. The value of manganese spin magnetic moment was estimated from the Mn Kβ X-ray emission spectroscopy to be 4.3μ B which is close to the theoretical value for substitutional Mn Zn . However the analysis of L 2,3 x-ray magnetic circular dichroism data showed paramagnetic behaviour with saturated spin magnetic moment value of 1.95μ B as determined directly from the spin sum rule. After quantitative analysis employing atomic multiplet simulations such difference was explained by a coexistence of paramagnetic phase and local antiferromagnetic coupling of Mn magnetic moments. Finally, spin-polarized electron density of states was probed by the spin-resolved Mn K-edge XANES spectroscopy and consequently analyzed by band structure calculations.

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