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Quantum-embedded equation-of-motion coupled-cluster approach to single-atom magnets on surfaces.

Maristella Alessio1,2, Tobias Schäfer2, Thomas-C Jagau1

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This study shows that embedded equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory accurately predicts magnetic properties of single-atom magnets on surfaces, overcoming limitations of density functional theory (DFT). This method is crucial for designing advanced magnetic materials.

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Area of Science:

  • Surface Science
  • Quantum Chemistry
  • Materials Science
  • Condensed Matter Physics

Background:

  • Understanding magnetic properties of transition-metal adatoms on surfaces is key for single-atom magnet design.
  • Previous density functional theory (DFT) methods failed to accurately predict magnetic anisotropy for Co/MgO(001).
  • Accurate theoretical models are needed to capture complex electronic states and magnetic behaviors of surface-bound magnetic systems.

Purpose of the Study:

  • To investigate electronic states and magnetic properties of transition-metal atoms on surfaces.
  • To develop and validate a reliable computational method for predicting magnetic anisotropy in single-atom magnets.
  • To explore the use of projection-based density embedding combining equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) with DFT.

Main Methods:

  • Employed projection-based density embedding, integrating equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) with density functional theory (DFT).
  • Utilized finite models (Co/Mg9O9) for embedded EOM-CCSD calculations to study cobalt (Co) adsorbed on magnesium oxide (MgO(001)).
  • Compared results with periodic DFT calculations and experimental data for magnetic anisotropy energy and spin-orbit coupling.

Main Results:

  • Periodic DFT calculations incorrectly predicted in-plane magnetic anisotropy, contradicting experimental observations.
  • Embedded EOM-CCSD calculations accurately captured the unquenched orbital angular momentum and strong spin-orbit coupling for Co/MgO(001).
  • The EOM-CCSD method reproduced the experimentally observed easy-axis anisotropy and spin-inversion energy barrier.

Conclusions:

  • Embedded EOM-CCSD provides a highly accurate description of electronic states and magnetic properties for magnetic adsorbates on surfaces.
  • This method overcomes the limitations of approximate density functionals in describing multiconfigurational spin states.
  • Embedded EOM-CCSD offers a robust framework for future research into surface-bound magnetic systems and single-atom magnet design.