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Screening Magnetic Two-Dimensional Atomic Crystals with Nontrivial Electronic Topology
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2018-11-07 00:00:00 , DOI: 10.1021/acs.jpclett.8b02783
Hang Liu 1, 2 , Jia-Tao Sun 1, 2 , Miao Liu 1 , Sheng Meng 1, 2, 3
Affiliation  

To date, only a few two-dimensional (2D) magnetic crystals have been experimentally confirmed, such as CrI3 and CrGeTe3, all with very low Curie temperatures (TC). High-throughput first-principles screening over a large set of materials yields 89 magnetic monolayers including 56 ferromagnetic (FM) and 33 antiferromagnetic compounds. Among them, 24 FM monolayers are promising candidates possessing TC higher than that of CrI3. High TC monolayers with fascinating electronic phases are identified: (i) quantum anomalous Hall and valley Hall effects coexist in a single material RuCl3 or VCl3, leading to a valley-polarized quantum anomalous Hall state; (ii) TiBr3, Co2NiO6, and V2H3O5 are revealed to be half-metals. More importantly, a new type of fermion dubbed type-II Weyl ring is discovered in ScCl. Our work provides a database of 2D magnetic materials, which could guide experimental realization of high-temperature magnetic monolayers with exotic electronic states for future spintronics and quantum computing applications.

中文翻译:

具有非平凡电子拓扑结构的磁性二维原子晶体的筛选

迄今为止,只有少数的二维(2D)磁晶体已经通过实验确认,如值CrI 3和CrGeTe 3,所有的具有非常低的居里温度(Ť Ç)。在大量材料上进行高通量第一性原理筛选可产生89个磁性单层,其中包括56个铁磁(FM)和33个反铁磁化合物。其中,有24个FM单层是有前途的候选材料,它们的T C高于CrI 3。鉴定出具有令人着迷的电子相的高T C单层:(i)单一材料RuCl 3或VCl 3共存量子异常霍尔效应和谷底霍尔效应,导致谷极化的量子异常霍尔态;(ii)显示出TiBr 3,Co 2 NiO 6和V 2 H 3 O 5是半金属。更重要的是,在ScCl中发现了一种被称为II型Weyl环的新型费米子。我们的工作提供了2D磁性材料的数据库,该数据库可指导具有奇异电子态的高温磁性单层的实验实现,以用于将来的自旋电子学和量子计算应用。
更新日期:2018-11-07
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