Magnetic transitions of hydrogenated H x CrO2(x= 0-2) monolayer from a ferromagnetic half-metal to antiferromagnetic insulator

Wenbin Ouyang; Bowen Shi; Tianhao Su; Xuli Cheng; Heng Gao; Fanhao Jia; Myung-Hwan Whangbo; Wei Ren

doi:10.1088/1361-648X/acccc6

Magnetic transitions of hydrogenated H _x CrO₂(x= 0-2) monolayer from a ferromagnetic half-metal to antiferromagnetic insulator

J Phys Condens Matter. 2023 Apr 27;35(30). doi: 10.1088/1361-648X/acccc6.

Authors

Wenbin Ouyang¹, Bowen Shi^{1

2}, Tianhao Su¹, Xuli Cheng¹, Heng Gao^{1

3

4}, Fanhao Jia¹, Myung-Hwan Whangbo⁵, Wei Ren¹

Affiliations

¹ Physics Department, International Center for Quantum and Molecular Structures, Materials Genome Institute, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University, Shanghai 200444, People's Republic of China.
² Shanghai World Foreign Language Academy, 400 Baihua Street, Shanghai 200233, People's Republic of China.
³ Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials (Anhui University of Technology), Ministry of Education, Maanshan 243002, People's Republic of China.
⁴ Center for Spintronics and Quantum Systems, State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an, Shaanxi 710049, People's Republic of China.
⁵ Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204, United States of America.

PMID: 37054736
DOI: 10.1088/1361-648X/acccc6

Abstract

Two-dimensional (2D) transition metal oxide monolayers are currently attracting great interest in materials research due to their versatility and tunable electronic and magnetic properties. In this study, we report the prediction of magnetic phase changes in H_xCrO₂(0 ⩽x⩽ 2) monolayer on the basis of first-principles calculations. As the H adsorption concentrationxincreases from 0 to 0.75, H_xCrO₂monolayer transforms from a ferromagnetic (FM) half-metal to a small-gap FM insulator. Whenx= 1.00 and 1.25, it behaves as a bipolar antiferromagnetic (AFM) insulator, and eventually becomes an AFM insulator asxincreases further up to 2.00. The results suggest that the magnetic properties of CrO₂monolayer can be effectively controlled by hydrogenation, and that H_xCrO₂monolayers have the potential for realizing tunable 2D magnetic materials. Our results provide a comprehensive understanding of the hydrogenated 2D transition metal CrO₂and provide a research method that can be used as a reference for the hydrogenation of other similar 2D materials.

Keywords: density functional theory; first-principles calculations; hydrogen adsorption; magnetic phase transition; two-dimensional materials.