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American Physical Society, Physical review B, 8(93)

DOI: 10.1103/physrevb.93.085406

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Two-Dimensional Magnetic Boron

Journal article published in 2015 by Xiang-Feng Zhou, Artem R. Oganov, Zhenhai Wang, Ivan A. Popov ORCID, Alexander I. Boldyrev, Hui-Tian Wang
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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 ofM-boron is isolated, strongly localized, and quite flat, which induces spin polarization on either 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 magnetic 2D form of elemental boron.