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.

21 pages,5 figures

References in corpus (4)

• Electric Field Effect in Atomically Thin Carbon Films
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Magnetism in Disordered Graphene and Irradiated Graphite
• Mechanical properties of freely suspended semiconducting graphene-like layers based on MoS2

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• Vertical Strain-Induced Modification of the Electrical and Spin Properties of Monolayer MoSi2X4 (X= N, P, As and Sb)
• Non-linear ballistic response of quantum spin-Hall edge states
• Excitonic optical absorption in strained monolayer CrSBr
• Structurally induced magnetic transitions in layered dichalcogenides MoQ2 (Q = S, Se, Te) and double hydroxides (M2+)6Al3(OH)18[Na(H2O)6](SO4)2 6H2O (M2+ = Mn2+, Fe2+) under mechanical deformation