Interplay of structure and magnetic ordering in a two-dimensional titanium monolayer: A first-principles study

Abstract

Two-dimensional (2D) magnetic materials have attracted a lot of interest as ideal platforms for gaining fundamental insights into magnetism and as promising candidates for applications in spintronics. The potential of 2D magnets would be greatly enhanced by the efficient interaction between magnetism and other physical properties, such as electric, topological, and elastic properties. In this work, we use first-principles density functional theory to study the interplay between the structure and magnetic ordering of an elemental titanium monolayer in non-magnetic, ferromagnetic, and antiferromagnetic configurations crystallizing in square and honeycomb lattices. Our results reveal that planar structures favor ferromagnetic ordering whereas buckling of the monolayer favors antiferromagnetic ordering in the system. Our results are understood in terms of the coupling of the ZO phonon mode with the magnetic ordering of the material. Our results highlight the potential for creating novel devices where the magnetic moment and the magnetic state of the system can be tuned with atomic scale fluctuations of a free standing magnetic membrane.