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

Physics

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

A. Kabiraj, M. Kumar, et al.

This groundbreaking research conducted by Arnab Kabiraj, Mayank Kumar, and Santanu Mahapatra unveils a fully automated, hardware-accelerated code for discovering 2D ferromagnetic materials with astonishing Curie temperatures. The innovative approach combines first-principles calculations and Monte Carlo simulations, highlighting materials with Tc exceeding 400 K, thus revolutionizing the exploration of 2D magnetism.

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Playback language: English
Abstract
This paper presents a fully automated, hardware-accelerated code for high-throughput discovery of 2D ferromagnetic materials with high Curie temperatures. The code combines first-principles calculations with Monte Carlo simulations to estimate Curie temperature (Tc) from crystal structures. A high-throughput scan of 786 materials identified 26 with Tc exceeding 400 K. A machine learning model, trained on the results, further enhanced the discovery process, identifying additional high-Tc materials. This work significantly improves the computational toolbox for exploring 2D magnetism and its applications.
Publisher
npj Computational Materials
Published On
Apr 08, 2020
Authors
Arnab Kabiraj, Mayank Kumar, Santanu Mahapatra
Tags
2D ferromagnetic materials
Curie temperature
high-throughput discovery
first-principles calculations
Monte Carlo simulations
machine learning
magnetism

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