Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn$_{10}$ single molecule magnet

摘要

We report the electronic structure and magnetic ordering of the singlemolecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$based on first-principles all-electron density-functional calculations. We findthat two of the ten core Mn atoms are coupled antiferromagnetically to theremaining eight, resulting in a ferrimagnetic ground state with total spinS=13. The calculated magnetic anisotropy barrier is found to be 9 K in goodagreement with experiment. The presence of the Br anions impact the electronicstructure and therefore the magnetic properties of the 10 Mn atoms. However,the electric field due to the negative charges has no significant effect on themagnetic anisotropy.