Computing Dielectric, Electronic Transport, and Magnetic Properties of Two-Dimensional Materials from First Principles

Abstract

This tutorial will focus on how to determine the dielectric, electronic transport, and magnetic properties of two-dimensional (2D) materials from first principles using density functional theory (DFT). We will exhibit a simple yet robust methodology to extract the dielectric constant of a monolayer/few-layer structures from a DFT calculation. We will illustrate the dielectric constant methodology by determining the low- and high-frequency dielectric constant of hexagonal boron-nitride, transition metal dichalcogenides (TMDs), and novel unexplored dielectrics. Next, we will show how our open-source Plane-wave Electron TRAnsport (PETRA) quantum transport code can be used to simulate transport in nanowires and nanoribbons. Finally, we will show how from DFT calculations for various magnetic configurations, the exchange interaction can be described as a function of concentration. Once the exchange interaction description is determined, Monte Carlo simulations can be performed to determine the magnetic order and the Curie/Néel temperature, the magnetic properties of layered materials can be determined. We will illustrate the approach using monolayer MoSe2 and show that five different magnetic orderings in 2D materials are revealed.