The Hamiltonian of the V${}_{15}$ Spin System from first-principles Density-Functional Calculations

Abstract

We report first-principles all-electron density-functional based studies of the electronic structure, magnetic ordering and anisotropy for the V${}_{15}$ molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin $S$=1/2 ground state and low-lying $S$=3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.

4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001 (previous version was an older version of the paper)

Cited by in corpus (20)

• Effect of local Coulomb interactions on the electronic structure and exchange interactions in Mn12 magnetic molecules
• Properties of low-lying excited manifolds in the Mn12 acetate
• Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn12
• Many-body models for molecular nanomagnets
• Structure and magnetic properties of (Fe2O3)n clusters (n = 1-5)
• Magnetocaloric properties of V6 molecular magnet
• Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
• Electronic structure of magnetic molecules V15: LDA+U calculations, X-ray emission and photoelectron spectra
• Magnetic Exchange Couplings from Noncollinear Spin Density Functional Perturbation Theory
• Quantum Theory of Molecular Magnetism
• Theory of Tunneling Spectroscopy in a Mn${}_{12}$ Single-Electron Transistor by Density-Functional Theory Methods
• Inelastic neutron scattering and frequency domain magnetic resonance studies of S=4 and S=12 Mn${}_6$ single-molecule magnets
• Ferromagnetic coupling and magnetic anisotropy in molecular Ni(II) squares
• Electric control of spin states in frustrated triangular molecular magnets
• Thermodynamic observables of Mn12-acetate calculated for the full spin-Hamiltonian
• A Multiferroic Molecular Magnetic Qubit
• Correlation effects in the electronic structure of Mn${}_4$ molecular magnet
• Description of molecular nanomagnets by the multi-orbital Hubbard model with correlated hopping
• Electronic structure of the molecule based magnet Cu PM(NO3)2 (H2O)2
• Ab initio Simulations of Fe-based Ferric Wheels