Strain-Controllable High Curie Temperature, Monte Carlo Simulation, and Magnetic Crystal Anisotropy in a 2D Ferromagnetic Janus 2H-CrOBr Monolayer

Abstract

In the realm of spintronics, the significance of two-dimensional (2D) intrinsic ferromagnetic materials cannot be overstated. Our focus is on examining a monolayer (ML) Janus 2H −CrOBr that exhibits intrinsic ferromagnetism, using density functional theory. Our study delves into the effects of bi − axial strain on the magnetic and electronic characteristics of Janus CrOBr, revealing intriguing alterations in its electronic properties under strain. Our computations establish that this monolayer manifests ferromagnetic (FM) ground states characterized by notably high Curie temperatures. By subjecting CrOBr to biaxial strain, we can transition it from a ferromagnetic metal to a ferromagnetic half-metal (HM). Remarkably, this manipulation also enables the adjustment of the associated Curie temperature (T<inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">c</inf>), varying from 341 K (-6%) <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">to 131 K (-12%).</sup> Moreover, the strain sensitivity of the easy axes (EA) and hard axes is evident, alongside the controlled modulation of the magnetocrystalline anisotropy (MCA) energy, which fluctuates from -1.890erg/cm2 (-12%) to -4.060 erg/cm<sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sup> (-9%). This comprehensive investigation illustrates magnetic and electronic phase transitions within confined CrOBr, presenting an avenue for exploring controllable electronic and magnetic properties critical in the field of electronics and spintronics applications.