Engineering giant magnetic anisotropy in single-molecule magnets by dimerizing heavy transition-metal atoms

TL;DR

This study demonstrates that embedding heavy transition-metal dimers like Os-Os or Ir-Ir into specific molecules significantly enhances magnetic anisotropy energy, potentially enabling room-temperature molecular spintronics.

Contribution

The paper introduces a systematic first-principles approach to engineer large magnetic anisotropy in single-molecule magnets by dimerizing heavy transition metals.

Findings

Os-Os and Ir-Ir dimers yield MAE of 41.6 and 51.4 meV.

Top Os and Ir atoms dominate spin moments and MAE.

Enhanced MAE suitable for room-temperature applications.

Abstract

Search for single-molecule magnets with large magnetic anisotropy energy (MAE) is essential for the development of molecular spintronics devices used at room temperature. Through systematic first-principles calculations, we found that an Os-Os or Ir-Ir dimer embedded in the (5,5'-Br2-Salophen) molecule gives rise to large MAE of 41.6 or 51.4 meV which is large enough to hold the spin orientation at room temperature. Analysis of electronic structures reveals that the top Os and Ir atoms are most responsible for the spin moments and large MAEs of the molecules.