Electronic correlation effect on magnetic and electronic properties of Janus MXene monolayer of CrMoC from first-principles

Abstract

Electronic correlation plays a crucial role in determining the electronic structure and magnetic properties of two-dimensional materials with localized electronic states and unique structural features. In this work, we systematically investigate the electronic correlation effect on the Janus MXene monolayer of CrMoC using the generalized gradient approximation plus Hubbard U method. Our results reveal that the magnetic ordering transition from the antiferromagnetic to ferromagnetic state with increasing U is driven by the enhanced super-exchange interaction mediated through the Cr–C–Cr bond. The magnetic anisotropy energy) and Curie temperature of CrMoC monolayer exhibit a strong dependence on U. Notably, the magnetic easy axis transitions from out-of-plane to in-plane at a critical U value of about 2.42 eV. Furthermore, strain engineering is shown to significantly modulate the electronic and magnetic properties, inducing a transition from magnetic metal to half-metal under a slight biaxial tensile strain (1%). These results underscore the critical role of electronic correlation in tailoring the magnetic and electronic properties of the CrMoC monolayer and highlight the potential for spintronic applications.