First-Principles Study of the Ferromagnetic Properties of Cr2CO2 and Cr2NO2 MXenes

被引：16

作者：

Tan, Zhiyun ^{[1
]}

Fang, Zhenxing ^{[1
]}

Li, Baihai ^{[2
]}

Yang, Youchang ^{[1
]}

机构：

[1] Zunyi Normal Univ, Sch Phys & Elect Sci, Zunyi 563006, Guizhou, Peoples R China

[2] Univ Elect Sci & Technol China, Sch Mat & Energy, Chengdu 611731, Sichuan, Peoples R China

来源：

ACS OMEGA | 2020年 / 5卷 / 40期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; TRANSITION; CARBIDES;

D O I：

10.1021/acsomega.0c03176

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Massive attention has been paid to MXenes due to their intriguing properties and potential diverse applications. Extensive studies using first-principles calculations on the electronic structures of MXenes Cr2CO2 and Cr2NO2 were performed in this paper. Based on the accurate Heyd-ScuseriaErnzerhof (HSE) calculations, Cr2CO2 is clarified to be a ferromagnetic semiconductor; meanwhile, Cr2NO2 is a half-metallic material, which is consistent with previous results. In particular, by analyzing the contribution of the orbitals to the band structures and density of states, the basic mechanism of ferromagnetism was analyzed in detail. Our theoretical work might promote the spintronics study and application of Cr-contained MXenes.

引用

页码：25848 / 25853

页数：6

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