论文标题
基于三维化合物的实验数据库的二维磁性材料的高吞吐量筛选
High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
论文作者
论文摘要
我们根据存在无机晶体结构数据库和晶体学开放数据库中存在的实验大体化合物对二维磁性材料进行计算筛选。最近提出的几何描述符用于提取可将其剥落成二维衍生物的材料，我们发现85个铁磁和61抗有效材料，我们使用密度功能理论获得了磁交换和各向异性参数。对于易于轴铁磁绝缘子，我们根据各向异性海森堡模型的经典蒙特卡洛模拟来计算库里温度。我们发现与已知的2D铁磁体的实验报道的居里温度有很好的一致性，并确定了10种可能剥落的二维铁磁体，这是先前尚未报道的。此外，我们发现18种易轴抗铁磁绝缘子，具有几种表现出非常强的交换耦合和磁各向异性的化合物。
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor is used to extract materials that are exfoliable into two-dimensional derivatives and we find 85 ferromagnetic and 61 anti-ferromagnetic materials for which we obtain magnetic exchange and anisotropy parameters using density functional theory. For the easy-axis ferromagnetic insulators we calculate the Curie temperature based on classical Monte Carlo simulations of anisotropic Heisenberg models. We find good agreement with the experimentally reported Curie temperatures of known 2D ferromagnets and identify 10 potentially exfoliable two-dimensional ferromagnets that have not been reported previously. In addition, we find 18 easy-axis anti-ferromagnetic insulators with several compounds exhibiting very strong exchange coupling and magnetic anisotropy.
