title: Search for giant magnetic anisotropy in transition-metal dimers on defected hexagonal boron nitride sheet.
abstract: Structural and magnetic properties of many transition-metal dimers embedded in a defected hexagonal boron nitride monolayer are investigated through density functional calculations to search for systems with magnetic anisotropy energies (MAEs) larger than 30meV. In particular, Ir-Ir@Dh-BN is found to have both large MAE (∼126 meV) and high structural stability against dissociation and diffusion, and it hence can serve as magnetic unit in spintronics and quantum computing devices. This giant MAE mainly results from the spin orbit coupling and the magnetization of the upper Ir atom, which is in a rather isolated environment.
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory of Computational Physical Sciences, and Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: J
authors.initials: J
authors.lastname: Li
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory of Computational Physical Sciences, and Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: H
authors.initials: H
authors.lastname: Wang
authors.affiliation: College of Physics, Optoelectronics and Energy, Soochow University, Suzhou, Jiangsu 215006, China.
authors.forename: J
authors.initials: J
authors.lastname: Hu
authors.affiliation: State Key Laboratory of Surface Physics, Key Laboratory of Computational Physical Sciences, and Department of Physics, Fudan University, Shanghai 200433, China.
authors.forename: R Q
authors.initials: RQ
authors.lastname: Wu