Engineering giant magnetic anisotropy in single-molecule magnets by dimerizing heavy transition-metal atoms. (5th April 2018)

• Record Type: Journal Article
• Authors: Qu, Jiaxing; Hu, Jun
• Is Part Of: Applied physics express. Volume 11:Number 5(2018)
• Publication Date: 2018-04-05
• Subjects: Physics -- Periodicals; Technology -- Periodicals; 621.05
• DOI: 10.7567/APEX.11.055201
• Languages: English
• ISSNs: 1882-0778

Abstract

Abstract: The search for single-molecule magnets with large magnetic anisotropy energy (MAE) is essential for the development of molecular spintronics devices for use 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 a large MAE of 41.6 or 51.4 meV, respectively, which is large enough to hold the spin orientation at room temperature. Analysis of the electronic structures reveals that the top Os and Ir atoms play the most important part in the total spin moments and large MAEs of the molecules.