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

ABSTRACT: We investigate electronic states and magnetic properties of transition-metal atoms on surfaces using projection-based density embedding that combines equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory with density functional theory (DFT). As a case study, we explore Co adsorbed on MgO(001), an ideal model for single-atom magnet design, known for its record magnetic anisotropy among transition-metal adatoms. Periodic DFT-based calculations of the magnetic anisotropy energy, i.e., the energy required to rotate the magnetization from parallel to perpendicular relative to the surface normal, predict in-plane magnetic anisotropy, contradicting the experimentally observed easy-axis anisotropy. This failure stems from the inability of the approximate density functiona

SUBMITTER: Alessio M 

PROVIDER: S-EPMC12235247 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature