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

Abstract

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