Two-Dimensional Magnetic Boron

Abstract: We predict a two-dimensional (2D) antiferromagnetic (AFM) boron (designated as M-boron) by using ab initio evolutionary methodology. M-boron is entirely composed of B20 clusters in a hexagonal arrangement. Most strikingly, the highest valence band of M-boron is isolated, strongly localized, and quite flat, which induces spin polarization on each cap of the B20 cluster. This flat band originates from the unpaired electrons of the capping atoms, and is responsible for magnetism. M-boron is thermodynamically metastable and is the first cluster-based 2D magnetic material in the elemental boron system.