Multiferroic vanadium phosphide monolayer with ferromagnetic half-metallicity and topological Dirac states

Ferroelasticity, ferromagnetism, half-metallicity, and topological Dirac states are compelling properties extremely sought in two-dimensional (2D) supplies for superior system purposes. Right here, we report first-principles prediction of a dynamically and thermally secure tetragonal vanadium phosphide (t-VP) monolayer that hosts all these fascinating properties. This monolayer is considerably ferromagnetic with polarized spins aligned within the in-plane course by way of a d-p-d super-exchange coupling mechanism; in the meantime, its tetragonal lattice permits an intrinsic in-plane ferroelasticity with a reversible pressure of 23.7%. Because of this, the ferroelasticity is strongly coupled with ferromagnetism by way of spin-orbit coupling to allow a deterministic management on the magnetocrystalline anisotropy by an utilized elastic pressure. Extra curiously, this multiferroic t-VP monolayer possesses half-metallicity with an anisotropic, topological Dirac cone residing within the majority-spin channel. We additionally predict a multiferroic t-CrN monolayer, whose ferromagnetism is featured with a excessive Curie temperature of as much as 520 Okay however is weakly coupled to its in-plane ferroelectricity. These outcomes counsel tetragonal 2D lattice as a strong atomic-scale scaffold on the idea of which fascinating digital and magnetic properties could be rationally created by appropriate mixture of chemical components.

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