期刊
PHYSICAL REVIEW B
卷 93, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.085406
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资金
- National Science Foundation of China [11174152]
- National 973 Program of China [2012CB921900]
- Program for New Century Excellent Talents in University [NCET-12-0278]
- Fundamental Research Funds for the Central Universities [65121009]
- National Science Foundation [DMR-1231586, CHE-1361413]
- Government of Russian Federation [14.A12.31.0003]
- Foreign Talents Introduction and Academic Exchange Program [B08040]
- DOE-BES [DE-AC02-98CH10086]
- Natural Science Foundation of Jiangsu Province [BK20130859]
- China Scholarship Council [201408320093]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1361413] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1231586] Funding Source: National Science Foundation
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 B-20 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 either cap of the B-20 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.
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