Electronic structures, magnetic properties, and high Curie temperature in a CrAs monolayer under strain

• Published in: Applied physics letters 2024-12, Vol.125 (24)
• Main Authors: Feng, Yuan, Lu, Qiang, Fu, Wei, Ke, Sha-Sha, Lü, Hai-Feng
• Format: Article
• Language: English
• Subjects: Curie temperature; Density functional theory; Ferromagnetic materials; Magnetic properties; Monolayers; Monte Carlo simulation; Room temperature; Strain
• ISSN: 0003-6951; 1077-3118
• DOI: 10.1063/5.0231129

The exploration of two-dimensional (2D) intrinsic ferromagnetic materials has garnered significant attention in recent years. Most discovered 2D ferromagnets typically exhibit low Curie temperatures and unstable magnetic configurations under strain due to the competition between the direct exchange and the superexchange interaction. In this work, we apply the density functional theory to investigate the electronic structures, magnetic properties, and Curie temperatures of a single-atomic thick ferromagnet CrAs. Our findings indicate that the CrAs monolayer maintains half-metallic properties and a stable ferromagnetic state over a wide strain range of −10% to 10%. The Heisenberg exchange parameter J1 can be regulated linearly from 28 to 51 meV. Furthermore, the Monte Carlo simulations demonstrate that the Curie temperature of the CrAs monolayer (942 K) is much higher than room temperature. These intriguing electronic and magnetic properties reveal that CrAs is a promising candidate for various spintronic devices.