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

共 50 条

[31] Geometric phases in 2D and 3D polarized fields: geometrical, dynamical, and topological aspects
Bliokh, Konstantin Y.
Alonso, Miguel A.
Dennis, Mark R.
REPORTS ON PROGRESS IN PHYSICS, 2019, 82 (12)
[32] A Tetrameric Cage with D2h Symmetry through Alkyne Metathesis
Wang, Qi
Zhang, Chenxi
Noll, Bruce C.
Long, Hai
Jin, Yinghua
Zhang, Wei
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2014, 53 (40) : 10663 - 10667
[33] Electronic Structure and Magnetism of (3d, 4d)-Pd Alloyed c(2 x 2) Monolayers
Kim, Dong-Chul
Choi, Changsik
JOURNAL OF THE KOREAN MAGNETICS SOCIETY, 2010, 20 (03): : 83 - 88
[34] Biaxial and uniaxial phases produced by partly repulsive mesogenic models involving D2h molecular symmetries
De Matteis, Giovanni
Romano, Silvano
PHYSICAL REVIEW E, 2008, 78 (02):
[35] The electronic and magnetic properties of the F-doped CrO2 from first-principles study
Deng, Zun-Yi
Zhang, Jian-Min
Xu, Ke-Wei
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2015, 379 : 196 - 201
[36] Electronic properties of graphene/ZnO 2D-2D composite
Balabai, R. M.
Zdeshchyts, A. V.
Zalevskyi, D. V.
SEMICONDUCTOR PHYSICS QUANTUM ELECTRONICS & OPTOELECTRONICS, 2018, 21 (01) : 65 - 72
[37] A practical measure for determining if diameter (D) and height (H) should be combined into D2H in allometric biomass models
Dutca, I.
McRoberts, R. E.
Naesset, E.
Blujdea, V. N. B.
FORESTRY, 2019, 92 (05): : 627 - 634
[38] Magnetic properties of TbMn2(H,D)x
Kolwicz-Chodak, L.
Tarnawski, Z.
Figiel, H.
Kim-Ngan, N.-T. H.
Pacyna, A. W.
Havela, L.
Miliyanchuk, K.
Santava, E.
JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 442 (1-2) : 365 - 367
[39] 摄影记者眼中的尼康D2H相机
吴国方
照相机, 2005, (01) : 20 - 21
[40] Cubature formulas on a sphere invariant under the dihedral group D2h
Popov, A. S.
SIBERIAN ELECTRONIC MATHEMATICAL REPORTS-SIBIRSKIE ELEKTRONNYE MATEMATICHESKIE IZVESTIYA, 2016, 13 : 252 - 259

← 1 2 3 4 5 →