First‐Principles Study of Spin‐Dependent Transport Properties of Arsenic Nitride Nanotubes Adsorbed with Transition Metals (Fe, Co, Ni)

The magnetic properties of arsenic nitride nanotubes (AsNNTs) with adsorbed transition metal (TM) atoms (Fe, Co, Ni) are investigated using first‐principles calculations within the framework of density functional theory (DFT), applying the generalized gradient approximation plus on‐site Coulomb repulsion (GGA + U ) as well as the HSE06 hybrid functional. Calculations of adsorption energy and magnetic moments indicate that the double‐Ni‐atom system is the most stable, while the double‐Fe‐atom system in the ferromagnetic (FM) configuration exhibits the highest magnetic moment (7.989 μB). Band structure analysis demonstrates that single‐TM‐adsorbed AsNNTs are magnetic semiconductors with bandgaps ranging from 0.81 to 0.94 eV. For double‐atom adsorption, the Fe and Co systems retain magnetic semiconducting behavior under both FM and antiferromagnetic (AFM) configurations. In contrast, the double‐Ni‐adsorbed system becomes essentially nonmagnetic in both FM and AFM states, with magnetic moments close to zero (0.003 and 0.000 μB, respectively), indicating a loss of magnetic behavior upon Ni dimer adsorption. Furthermore, spin‐dependent transport calculations reveal that the single Co‐adsorbed system in the FM state achieves the highest spin filter efficiency of 99%.