First-Principles Study on the Half-Metallicity of New MXene Materials Nd2NT2 (T = OH, O, S, F, Cl, and Br)

First-Principles Study on the Half-Metallicity of New MXene Materials Nd2NT2 (T = OH, O, S, F, Cl, and Br)

This work systematically studied the structure, magnetic and electronic properties of the MXene materials Nd2N and Nd2NT2 (T = OH, O, S, F, Cl, and Br) via first-principles calculations based on density functional theory. Results showed that Nd2NT2 (T = OH, O, S, F, Cl, and Br) have half-metallic ch...

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Bibliographic Details
Main Authors: Kun Yang, Shuning Ren, Haishen Huang, Bo Wu, Guangxian Shen, Tingyan Zhou, Xiaoying Liu
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-02-01
Series:Frontiers in Chemistry
Subjects:
two-dimensional
MXene
Lanthanum series
half-metallic characteristics
spin polarization
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.832449/full

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