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HL: Fachverband Halbleiterphysik
HL 33: Poster II
HL 33.51: Poster
Wednesday, March 29, 2023, 17:00–19:00, P1
Relativistic calculation of hyperfine splittings of hydrogen-like atoms with finite-size nuclei — •Katharina Lorena Franzke, Wolf Gero Schmidt, and Uwe Gerstmann — Paderborn University, Warburger Str. 100, 33098 Paderborn
The hyperfine splittings of spin qubits play an important role in quantum information and spintronics application. They allow for readout of the spin qubits, while simultaneously being the dominant mechanism for the detrimental spin decoherence. Their exact knowledge is thus of prior relevance. In this work we show that the formula of
Blügel et al. [1] also holds in the full relativistic regime even if finite-size structure of the nuclei are taken into account. For this purpose, different models for the nuclear charge and spin distributions are compared analytically. The calculated hyperfine splittings of H-like alkali atoms up to 133Cs show a good agreement for all nuclei models. For the real one-electron systems 1H, 2H, 3H, 3He+ they are also in very good agreement
with available experimental data. Deviations of DFT-predicted hyperfine splittings from experiment are
thus actually due to the use of the frozen-core approximation and limitations of the exchange-correlation (XC) functional.
[1] S. Blügel et al., Hyperfine fields of 3d and 4d impurities in nickel. Physical Review B 35, 3271 (1987).