High-throughput discovery of high Curie point two-dimensional ferromagnetic materials

作     者：Arnab Kabiraj Mayank Kumar Santanu Mahapatra 

作者机构：Nano-Scale Device Research LaboratoryDepartment of Electronic Systems EngineeringIndian Institute of Science(IISc)BangaloreBangalore 560012India 

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：1381-1389页

核心收录：

学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

基　　金：The GPU computing nodes used in this study were procured through the research funding from the Department of Science and Technology(DST) Government of India under grant number DST/TMD/MES/2K18/28 

主　　题：structure process ferromagnetic 

摘      要：Databases for two-dimensional materials host numerous ferromagnetic materials without the vital information of Curie temperature since its calculation involves a manually intensive complex *** this work,we develop a fully automated,hardwareaccelerated,dynamic-translation based computer code,which performs first principles-based computations followed by Heisenberg model-based Monte Carlo simulations to estimate the Curie temperature from the crystal *** employ this code to conduct a high-throughput scan of 786 materials from a database to discover 26 materials with a Curie point beyond 400 *** rapid data mining,we further use these results to develop an end-to-end machine learning model with generalized chemical features through an exhaustive search of the model space as well as the *** discover a few more high Curie point materials from different sources using this data-driven *** material informatics,which agrees well with recent experiments,is expected to foster practical applications of two-dimensional magnetism.