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

TL;DR

This study uses first-principles calculations to analyze the electronic structure, magnetic ordering, and anisotropy energy of a Mn10 single molecule magnet, revealing ferrimagnetic ground state and the effects of bromide ions.

Contribution

It provides detailed insights into the magnetic properties and anisotropy energy of a specific Mn10 single molecule magnet using first-principles methods.

Findings

Ferrimagnetic ground state with total spin S=13.

Magnetic anisotropy barrier of 9 K matches experimental data.

Br anions influence electronic structure and magnetic properties.

Abstract

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