Magnetism and spin exchange coupling in strained monolayer CrOCl
Literature Information
Hua Li, Junming Liu
The magnetism and spin exchange coupling of monolayer CrOCl with different strains are investigated systematically using first principles. It is found that the magnetic ground state can be changed from ferromagnetic (FM) to antiferromagnetic (AFM), and the Curie temperature (TC) is enhanced significantly by applying the uniaxial strain along a- or b-axis direction. The variations of spin exchange coupling are explained according to the Goodenough–Kanamori–Anderson (GKA) and Bethe–Slater Interaction (BSI) rules. The strain-dependent magnetic state is mainly attributed to the competition between direct exchange interactions of cation–cation and indirect superexchange ones of cation–anion–cation in monolayer CrOCl. The different competitions in a- and b-axis direction determine the different critical intervals R of magnetic transitions, where R is the distance of the two nearest-neighbor (NN) Cr3+ ions. The AFM-FM transition occurs at R/r3d = 2.9 and 3.75 in a-axis direction, while it happens at R/r3d = 2.65 along b-axis direction. These results indicate that the sensitive relevancy between the external strain and magnetic coupling makes monolayer CrOCl a promising candidate for spintronics.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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