High-throughput computational screening for twodimensional magnetic materials based on experimental databases of three-dimensional compounds
作者机构：Computational Atomic-scale Materials Design(CAMD)Department of PhysicsTechnical University of DenmarkDK-2800 Kgs.LyngbyDenmark
出 版 物：《npj Computational Materials》 (计算材料学（英文）)
年 卷 期：2020年第6卷第1期
页 面：350-361页
核心收录：
学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）]
基 金：D.T.and T.O.were funded by the Danish Independent Research Foundation,Grant number 6108-00464B K.W.J.and H.M.acknowledge support from the VILLUM Center for Science of Sustainable Fuels and Chemicals,which is funded by the VILLUM Fonden research grant 9455
主 题：magnetic compounds ferromagnetic
摘 要：We perform a computational screening for two-dimensional(2D)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 2D derivatives and we find 85 ferromagnetic and 61 antiferromagnetic materials for which we obtain magnetic exchange and anisotropy parameters using density functional *** the easy-axis ferromagnetic insulators we calculate the Curie temperature based on a fit to classical Monte Carlo simulations of anisotropic Heisenberg *** find good agreement with the experimentally reported Curie temperatures of known 2D ferromagnets and identify 10 potentially exfoliable 2D ferromagnets that have not been reported *** addition,we find 18 easy-axis antiferromagnetic insulators with several compounds exhibiting very strong exchange coupling and magnetic anisotropy.
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