2012/11/14 by Alessandro Chiesa, A. Chiesa, S. Carretta +5
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced NMR Techniques and Applications #Antiferromagnetism #Atomic orbital #Condensed matter physics #Electron #Magnet #Magnetic field #Magnetism in coordination complexes #Magnetization #Molecular magnets #Molecular orbital #Molecule #Nanomagnet #Organic and Molecular Conductors Research #Physics #Quantum mechanics #Scheme (mathematics) #cond-mat.mes-hall #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.110.157204
published as Phys. Rev. Lett. 110, 157204 (2013) · 5 pages, 3 figures
arxiv created 2012/11/14 · openalex publication_date 2013/04/09 · arxiv updated 2013/05/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We present a flexible and effective ab initio scheme to build many-body models for molecular nanomagnets, and to calculate magnetic exchange couplings and zero-field splittings. It is based on using localized Foster-Boys orbitals as a one-electron basis. We apply this scheme to three paradigmatic systems, the antiferromagnetic rings Cr8 and Cr7Ni, and the single-molecule magnet Fe4. In all cases we identify the essential magnetic interactions and find excellent agreement with experiments.