First Principles Modeling of Strain Induced Effects in Functional Materials

Abstract

Functional materials that show a response to an external perturbation such as temperature, photons, pressure, and electric or magnetic field are technologically important for applications such as spintronics, opto-electronics and photovoltaics. However, in many materials the response is inadequate for any practical use. Traditionally, strain has been a very useful degree of freedom that has been leveraged to tailor properties and also provides opportunities for understanding the mechanism behind such properties. Theoretical modeling is a very useful tool to gain insights into the origin of material properties at the nanoscale and further use that understanding to tailor existing properties. This chapter will introduce some of the basic concepts of density functional theory, one of the most powerful and widely used techniques to model properties of solids, nanostructures, and molecules. An overview of recent research directions focused on strain-induced effects on electronic structure, transport, optical, thermal, and ferroelectric properties will be presented. Properties of some of the exciting materials like the transition metal oxides, two-dimensional materials including their heterostructures will be covered in this chapter. Finally, we conclude the chapter and present our outlook.