Determining Electronic, Structural, Dielectric, Magnetic, and Transport Properties in Novel Electronic Materials: Using first-principles techniques

Abstract

Nanotechnology enables the use of rare elements in commercial electronic applications, vastly increasing the number of possibly useful materials. To focus experimental efforts onto a selected set of the most promising materials, theoretical guidance starting from first principles is indispensable. We present an overview of how the electronic, structural, dielectric, magnetic, and transport properties of novel electronic materials can be predicted from first principles. We give a basic overview of the computational process and the computational expense to predict each of the aforementioned properties. We illustrate the application of the different techniques using various 2D materials.