Coupled electronic charge, spins, phonons and lattice imperfections in multiferroics and 2D nano-materials : First-principles Analysis

Abstract

Technological growth has often been fueled by the discovery of materials exhibiting exotic properties and improved efficiency. With advances in computational resources and scientific theories, materials can be designed and their response to external stimulii can be determined through computer simulations. To this end, first-principles Density Functional Theory-based simulations have become powerful tools that enable accurate estimation of properties of materials. They permit prediction of the stability of new materials and their properties under the influence of external fields, and at the same time, provide access to atomistic information that is not readily accessible to experiments. In addition, these simulations can be used to evaluate a material’s applicability and use in devices.