Geometric and electronic properties of two kinds of CrO2 magnetic monolayers: D3d and D2h phases

被引：0

作者：

Zhang, Yang ^{[1
,2
]}

Bo, Xiang-yan ^{[1
,2
]}

Jing, Ji-meng ^{[1
,2
]}

Wang, Li-xia ^{[1
,2
]}

Qiao, Shi-qian ^{[1
,2
]}

Wu, Hong ^{[1
,2
]}

Pu, Yong ^{[1
,2
]}

Li, Feng ^{[1
,2
]}

机构：

[1] Nanjing Univ Posts & Telecommun NJUPT, New Energy Technol Engn Lab Jiangsu Prov, Nanjing 210046, Peoples R China

[2] Nanjing Univ Posts & Telecommun NJUPT, Sch Sci, Nanjing 210046, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2024年 / 243卷

基金：

中国国家自然科学基金;

关键词：

Magnetic properties; Electronic properties; Curie temperature; Ferromagnetic state; Antiferromagnetic state; HALF-METALLIC CRO2; INTRINSIC FERROMAGNETISM;

D O I：

10.1016/j.commatsci.2024.113117

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Due to the high magnetic coupling strength between the Cr elements, the bulk phase CrO2 is one of several ferromagnetic oxides known to have the highest Curie temperature. When the dimensionality of the material is reduced from 3D to 2D, the 2D CrO2 system material is expected to maintain a high Curie temperature. In this work, we predict two new phases of CrO2 monolayer (D3d and D2h) by using first-principles calculations. We have found that the Curie temperature of 2D CrO2 is much lower than that of its bulk phase, but still remains as high as 191 K, which is comparable to that of Fe2Cr2Ge6. In addition, 1L D3d-CrO2 is in the ferromagnetic state, while 1L D2h-CrO2 is in the antiferromagnetic state. Also, the different geometric structure affects its electrical properties: the 1L D3d-CrO2 is a half-metal while 1L D2h-CrO2 is a semiconductor. Our studies have shown that there is a wealth of electrical and magnetic properties in CrO2.

引用

页数：5

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