Two-Dimensional Transition Metal Boride TMB₁₂ (TM = V, Cr, Mn, and Fe) Monolayers: Robust Antiferromagnetic Semiconductors with Large Magnetic Anisotropy.

ABSTRACT: Currently, two-dimensional (2D) materials with intrinsic antiferromagnetism have stimulated research interest due to their insensitivity to external magnetic fields and absence of stray fields. Here, we predict a family of stable transition metal (TM) borides, TMB₁₂ (TM = V, Cr, Mn, Fe) monolayers, by combining TM atoms and B₁₂ icosahedra based on first-principles calculations. Our results show that the four TMB₁₂ monolayers have stable antiferromagnetic (AFM) ground states with large magnetic anisotropic energy. Among them, three TMB₁₂ (TM=V, Cr, Mn) monolayers display an in-plane easy magnetization axis, while the FeB₁₂ monolayer has an out-of-plane easy magnetization axis. Among them, the CrB₁₂ and the FeB₁₂ mo

SUBMITTER: Zhang H 

PROVIDER: S-EPMC10745289 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature