Zr2Si: an antiferromagnetic Dirac MXene
Literature Information
Xiaofei Shao, Xiaobiao Liu, Xiaoming Zhang, Junru Wang, Mingwen Zhao
MXenes, which constitute a kind of graphene-like material, have been intensively investigated due to their applications in future nanoelectronics technology. These MXenes are either metallic or semiconducting, whereas Dirac cones similar to graphene have rarely been reported. Using first-principles calculations, we proposed a new MXene, namely Zr2Si, whose antiferromagnetic (AFM) ground state exhibited in these calculations anisotropic Dirac cones with Fermi velocities comparable to that in graphene. The Dirac spectrum here was determined to arise mainly from the dx2−y2 and dz2 orbitals of Zr atoms. Additionally, the Dirac cones can be gapped when taking the spin–orbit coupling (SOC) and Coulomb repulsive interaction (U) into account, which opens an avenue for using the Zr2Si MXene for electronics applications.
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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.










![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)



