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

Kabiraj, A and Kumar, M and Mahapatra, S (2020) High-throughput discovery of high Curie point two-dimensional ferromagnetic materials. In: npj Computational Materials, 6 (1).

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Official URL: https://dx.doi.org/10.1038/s41524-020-0300-2


Databases for two-dimensional materials host numerous ferromagnetic materials without the vital information of Curie temperature since its calculation involves a manually intensive complex process. In this work, we develop a fully automated, hardware-accelerated, 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 structure. We 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 K. For 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 hyperparameters. We discover a few more high Curie point materials from different sources using this data-driven model. Such material informatics, which agrees well with recent experiments, is expected to foster practical applications of two-dimensional magnetism. © 2020, The Author(s).

Item Type: Journal Article
Publication: npj Computational Materials
Additional Information: The copyright of this article belongs to NATURE PUBLISHING GROUP
Keywords: Calculations; Codes (symbols); Computer hardware; Computerized tomography; Crystal structure; Curie temperature; Data mining; Ferromagnetism; Intelligent systems; Monte Carlo methods, Chemical features; Complex Processes; Data-driven model; Dynamic translation; Hardware-accelerated; Machine learning models; Material Informatics; Two-dimensional materials, Ferromagnetic materials
Department/Centre: Division of Electrical Sciences > Electronic Systems Engineering (Formerly Centre for Electronic Design & Technology)
Date Deposited: 10 Aug 2020 07:07
Last Modified: 10 Aug 2020 07:07
URI: http://eprints.iisc.ac.in/id/eprint/65210

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