Project QuMat.1-RUG-2.1D in Pillar 2

First-principles modeling of electronic and magnonic properties of hybrid 2D magnets

We will perform computational studies of 2D heterostructures, consisting of 2D ferromagnets, for example, CrI3, CrBr3, VSe2, VTe2, MnTe2, or FenGeTe2, proximitized to non-magnetic materials with strong spin-orbit coupling (SOC), such as transition metal dichalcogenides (TMDs), to study their electronic and magnonic properties under different external stimuli, such as electric and magnetic fields or temperature gradients. To this aim, we will first develop and implement a computational approach based on the interface between ab initio code VASP, and the python library PAOFLOW which will read DFT wave functions and project them onto atomic wavefunctions to generate accurate tight-binding Hamiltonians. This will serve as a starting point for the analysis of electronic structures and magnetic properties as well as the magnonic spectra which will be also implemented in PAOFLOW. Next, we will simulate different heterostructures paying attention to the realistic configurations of the interface, including the strain and twisting of the constituent layers that may affect electronic and magnonic properties.