Vasileia Filidou, Davide Ceresoli, John J. L. Morton, Feliciano Giustino
The study of hyperfine interactions in optically excited fullerenes has
recently acquired importance within the context of nuclear spin entanglement
for quantum information technology. We here report a first-principles
pseudopotential study of the hyperfine coupling parameters of optically excited
fullerene derivatives as well as small organic radicals. The calculations are
performed within the gauge-invariant projector-augmented wave method [C.
Pickard and F. Mauri, Phys. Rev. B. 63, 245101 (2001)]. In order to establish
the accuracy of this methodology we compare our results with all-electron
calculations and with experiment. In the case of fullerene derivatives we study
the hyperfine coupling in the spin-triplet exciton state and compare our
calculations with recent electron paramagnetic resonance measurements [M.
Schaffry et al., Phys. Rev. Lett. 104, 200501 (2010)]. We discuss our results
in light of a recent proposal for entangling remote nuclear spins in
photo-excited chromophores.
View original:
http://arxiv.org/abs/1201.5849
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