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<p>Zero field splittings in molecules originate from the intrinsic spin and orbital angular momentum of unpaired electrons. Here, we close a knowledge gap on a diatomic molecule built from spin-8 ground-state dysprosium atoms, where zero-field splittings correspond to the energies of states with different alignments of the two spins. We predict a paramagnetic molecular ground state with parallel Dy spins aligned along the internuclear axis. A diamagnetic state with anti-parallel spins is the first excited state with a small energy cost of <i>h</i><i>c</i>&#xa0;×&#xa0;2 cm<sup>−1</sup> predominantly due to the magnetic dipole-dipole interaction. We also determine the rotations and vibrations of the diatom and show that centrifugal forces double the splittings between these para- and dia-magnetic states. The vibrational spacings and zero-field splittings have similar magnitude. Finally, the Dy<sub>2</sub> ground state has a magnetic moment that is twice that of the atom and, thus, arrays of ultracold Dy<sub>2</sub> can be used to simulate strongly interacting magnets.</p>

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Zero field splittings in paramagnetic dysprosium dimers

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月28日

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  • Hui Li,
  • Eite Tiesinga,
  • Ming Li,
  • Jacek Kłos,
  • Svetlana Kotochigova

摘要

Zero field splittings in molecules originate from the intrinsic spin and orbital angular momentum of unpaired electrons. Here, we close a knowledge gap on a diatomic molecule built from spin-8 ground-state dysprosium atoms, where zero-field splittings correspond to the energies of states with different alignments of the two spins. We predict a paramagnetic molecular ground state with parallel Dy spins aligned along the internuclear axis. A diamagnetic state with anti-parallel spins is the first excited state with a small energy cost of hc × 2 cm−1 predominantly due to the magnetic dipole-dipole interaction. We also determine the rotations and vibrations of the diatom and show that centrifugal forces double the splittings between these para- and dia-magnetic states. The vibrational spacings and zero-field splittings have similar magnitude. Finally, the Dy2 ground state has a magnetic moment that is twice that of the atom and, thus, arrays of ultracold Dy2 can be used to simulate strongly interacting magnets.