Toward intrinsic ultra-high-temperature ferromagnetism in a CrAuTe2/graphene heterosystem

• Published in: Physical chemistry chemical physics : PCCP Vol. 26; no. 3; pp. 2134 - 2139
• Main Authors: Jia, Chaobin, Chao, Jin, Shi, Puyuan, Su, Jingjuan, Zhang, Yungeng, Niu, Xianghong, Wang, Bing
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 17.01.2024
• Subjects: Bimetals; Density functional theory; Dipole interactions; Elastic properties; Ferromagnetic materials; Graphene; Heterostructures; High temperature; Magnetic anisotropy; Magnetic dipoles; Magnetic properties; Molecular dynamics; Monolayers; Monte Carlo simulation; Spin-orbit interactions; Spintronics
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d3cp02155f

Exploring intrinsic two-dimensional (2D) ferromagnetic (FM) materials with high Curie temperatures (TC) and large magnetic anisotropy energies (MAE) is one of the effective solutions to develop materials for high-performance spintronic applications. Using density functional theory calculations and high-throughput computations, we predict an intrinsic bimetallic FM monolayer, CrAuTe2, which has a large MAE and high TC. The results show that the value of the MAE can reach about 1.5 meV per Cr, and Monte Carlo simulations show that the TC of monolayer CrAuTe2 is about 840 K. Further analysis indicates that the joint effects of spin–orbit coupling (SOC) interaction and magnetic dipole–dipole interaction result in high in-plane magnetic anisotropy. In addition, this monolayer has good dynamic, thermal, and mechanical stabilities, which were confirmed by ab initio molecular dynamics simulations, phonon spectra, and elastic constants, respectively. In order to propose a practical synthesis approach, we built a CrAuTe2/graphene van der Waals heterostructure, and found that the heterostructure does not affect the magnetic properties of monolayer CrAuTe2. These findings appear promising for the future applications in nano-spintronics.