FIRST-PRINCIPLES CALCULATIONS OF 2D MAGNETIC MATERIALS AND THEIR HETEROSTRUCTURES

Abstract

Magnetism, a basic concept in condensed matter physics, has long been one of the most interesting research topics. The family of two-dimensional (2D) materials has attracted extensive interest due to its excellent physical and chemical properties. Recent experimental breakthroughs have been made in demonstrating long-range magnetic order down to the limit of atomically thin monolayers. This long-range order is enabled in part by the presence of magnetic anisotropy. This thesis consists of first principles density functional theory (DFT) studies of magnetism in 2D materials. We have considered how traditionally non-magnetic 2D materials can be made magnetic via the proximity effect. We also study the electronic properties of monolayer CoPc adsorbed on a monolayer of metallic VSe2. Finally, we predict that alkali-atom doped MoTe2 monolayers exhibit long-range magnetic ordering. Our studies offer crucial theoretical insights for understanding 2D magnetism and pave the way towards possible engineering of 2D magnetism.