Abstract

A novel detection mechanism and a robust control of a single nuclear spin-flip by hyperfine interactions between the nuclear spin and tunneling electron spin are proposed on the basis of ab initio non-equilibrium Green's function calculations. The calculated relaxation times of the nuclear spin of proton in a nano-contact system, Pd(electrode)–H 2–Pd(electrode), show that ON/OFF switching of hyperfine interactions is effectively triggered by resonant tunneling mediated through the d-orbitals of Pd. The relaxation times at ON-resonance are ∼ 10 3 times faster than those at OFF-resonance, indicating that ON-resonance is suitable for the detection (read-out) of nuclear spin states. In addition, the effectiveness of bias voltage applications at OFF-resonance for selective operations on the proton qubit is demonstrated in the calculations of the resonant frequencies of proton using the gauge-invariant atomic orbital method.

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