دورية أكاديمية

A simple descriptor for magnetic classification of 2D MXene materials

التفاصيل البيبلوغرافية
العنوان: A simple descriptor for magnetic classification of 2D MXene materials
المؤلفون: Yi-Yan Song, Xu-Cai Wu, Shu-Zong Li, Qingde Sun, Wei-Bing Zhang
المصدر: AIP Advances, Vol 12, Iss 7, Pp 075106-075106-6 (2022)
بيانات النشر: AIP Publishing LLC, 2022.
سنة النشر: 2022
المجموعة: LCC:Physics
مصطلحات موضوعية: Physics, QC1-999
الوصف: Classification of the magnetic state is an essential step to investigate two-dimensional magnetic materials. Combining high-throughput calculations and machine-learning methods, we have classified the magnetic states of 23 825 MXenes in the aNANt database. A simple descriptor, obtained by averaging the product of the element feature, connectivity, and Coulomb matrix, was found to improve the performance of the machine-learning models. Using this descriptor on 4153 data produced using first-principles calculations, predictive machine-learning models were developed and 1432 MXene with a high saturation magnetization were predicted. The proposed descriptor is useful for the magnetic classification of other materials, and the identified magnetic MXene materials can be used as an important reference for further study.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2158-3226
Relation: https://doaj.org/toc/2158-3226
DOI: 10.1063/5.0090999
URL الوصول: https://doaj.org/article/0feac19928fb4804b67ed2c37b20dffc
رقم الأكسشن: edsdoj.0feac19928fb4804b67ed2c37b20dffc
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:21583226
DOI:10.1063/5.0090999