FIRST-PRINCIPLES INVESTIGATIONS ON TWO-DIMENSIONAL MAGNETISM UNDER STRUCTURAL MODULATIONS

Abstract

2D ferromagnets are expected to be ideal components to achieve miniaturized spintronic devices in the future and are attracting vast interest since the observation of 2D ferromagnetic behaviors in monolayer materials like CrI3 and Fe3GeTe2 after 2017. When thinning down to two dimensionality (2D), materials usually exhibit enhanced mechanical stretchability and subtle structural variations than their 3D counterparts. A comprehensive understanding of the evolution of magnetic behaviors in low-dimensional magnetism under structural modulations will not only offer us new avenues to create novel magnetic systems, but also help us to obtain a unified picture of the complex or even seemingly self-contradictory phenomenon observed in 2D ferromagnets. Therefore, in the thesis we investigate the structural-magnetism correlation in three kinds of 2D materials (LaBr2, VTe2, Cr-Te compound) by adopting first principles methods, with hope of finding novel 2D ferromagnets and as well bridging the discrepancies among reported literatures.