Strain-induced Isostructural and Magnetic Phase Transitions in Monolayer MoN${}_2$

Abstract

The change of bonding status, typically occurring only in chemical processes, could dramatically alter the material properties. Here, we show that a tunable breaking and forming of a diatomic bond can be achieved through physical means, i.e., by a moderate biaxial strain, in the newly discovered MoN${}_2$ two-dimensional (2D) material. Based on first-principles calculations, we predict that as the lattice parameter is increased under strain, there exists an isostructural phase transition at which the N-N distance has a sudden drop, corresponding to the transition from a N-N nonbonding state to a N-N single bond state. Remarkably, the bonding change also induces a magnetic phase transition, during which the magnetic moments transfer from the N(2p) sublattice to the Mo(4d) sublattice, meanwhile the type of magnetic coupling is changed from ferromagnetic to anti-ferromagnetic. We provide a physical picture for understanding these striking effects. The discovery is not only of great scientific interest in exploring unusual phase transitions in low-dimensional systems, but it also reveals the great potential of the 2D MoN${}_2$ material in the nanoscale mechanical, electronic, and spintronic applications.

arXiv comment21 pages,5 figures

References in corpus (6)

• Electric Field Effect in Atomically Thin Carbon Films
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Carbon-doped ZnO: A New Class of Room Temperature Dilute Magnetic Semiconductor
• Magnetism in Disordered Graphene and Irradiated Graphite
• The response of mechanical and electronic properties of graphane to the elastic strain
• Mechanical properties of freely suspended semiconducting graphene-like layers based on MoS2

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