Magnetism of small Mn clusters Article uri icon

abstract

  • The role of structure on the magnetic properties of Mn clusters is investigated by performing calculations for different growth families, icosahedral, bcc and fee. The spin-polarized electronic properties of these geometries are calculated by solving an spd tight-binding Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization, extra orbitals of s-like character being added to take into account spillover effects present in transition metal clusters. Conclusions about the possible structure of these clusters as a function of size are drawn by comparison with recent experimental results. We find that for small clusters the preferred structure is mainly icosahedral while for larger sizes (N ≥ 30) the bcc structure begins to compete with the icosahedral one. The magnetic coupling within the clusters is non-ferromagnetic. © 2003 WILEY-VCH Verlag GmbH %26 Co. KGaA, Weinheim.
  • The role of structure on the magnetic properties of Mn clusters is investigated by performing calculations for different growth families, icosahedral, bcc and fee. The spin-polarized electronic properties of these geometries are calculated by solving an spd tight-binding Hubbard-like Hamiltonian in the unrestricted Hartree-Fock approximation by using a bulk-like parametrization, extra orbitals of s-like character being added to take into account spillover effects present in transition metal clusters. Conclusions about the possible structure of these clusters as a function of size are drawn by comparison with recent experimental results. We find that for small clusters the preferred structure is mainly icosahedral while for larger sizes (N ≥ 30) the bcc structure begins to compete with the icosahedral one. The magnetic coupling within the clusters is non-ferromagnetic. © 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

publication date

  • 2003-01-01